GENERAL INFO

Title: /17 17_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474253
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H12BN3O
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: -880.363140042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5140 -0.0003 -1.7939 5.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6712 -100.9190 -126.5330 -0.0022 6.9566 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -880.363140042 Eh
Zero-point correction 0.255548 Eh
Thermal correction to Energy 0.269775 Eh
Thermal correction to Enthalpy 0.270719 Eh
Thermal correction to Gibbs Free Energy 0.213798 Eh
Sum of electronic and zero-point Energies -880.107592 Eh
Sum of electronic and thermal Energies -880.093366 Eh
Sum of electronic and thermal Enthalpies -880.092421 Eh
Sum of electronic and thermal Free Energies -880.149342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5140 -0.0003 -1.7939 5.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6712 -100.9190 -126.5330 -0.0022 6.9566 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -881.300615953 Eh

Energy Value Units
HF -881.300616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6643 -0.0003 -1.7226 5.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0917 -100.4775 -127.2866 -0.0023 7.1253 0.0059

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