GENERAL INFO

Title: /NEUTRAL 33dan-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/929
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C31H25B3N6
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1599.31395644 Eh
Zero-point correction 0.523477 Eh
Thermal correction to Energy 0.552534 Eh
Thermal correction to Enthalpy 0.553478 Eh
Thermal correction to Gibbs Free Energy 0.461765 Eh
Sum of electronic and zero-point Energies -1598.790479 Eh
Sum of electronic and thermal Energies -1598.761423 Eh
Sum of electronic and thermal Enthalpies -1598.760479 Eh
Sum of electronic and thermal Free Energies -1598.852191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0027 -1.4376 1.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5937 -220.6059 -224.3211 0.0271 0.0274 0.0001

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