GENERAL INFO

Title: /24 24_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474401
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H26B2N4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1426.18846894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.3231 3.2287 3.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9682 -192.1398 -211.6507 -0.0014 -0.0007 7.4016

JOB |

Energies

Energy Value Units
SCF Done: -1426.18846894 Eh
Zero-point correction 0.502513 Eh
Thermal correction to Energy 0.530194 Eh
Thermal correction to Enthalpy 0.531138 Eh
Thermal correction to Gibbs Free Energy 0.440681 Eh
Sum of electronic and zero-point Energies -1425.685956 Eh
Sum of electronic and thermal Energies -1425.658275 Eh
Sum of electronic and thermal Enthalpies -1425.657331 Eh
Sum of electronic and thermal Free Energies -1425.747788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.3230 3.2287 3.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9682 -192.1398 -211.6507 -0.0014 -0.0007 7.4016

JOB |

Energies

Energy Value Units
SCF Done: -1427.68736873 Eh

Energy Value Units
HF -1427.6873687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.3097 3.0949 3.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5835 -193.1988 -212.0634 -0.0012 -0.0007 7.8700

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