GENERAL INFO

Title: /22 22_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474360
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H12BN3
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: -767.148175996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3639 -0.0000 -2.9097 4.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5743 -103.2124 -115.8053 0.0000 0.8611 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -767.148175996 Eh
Zero-point correction 0.245012 Eh
Thermal correction to Energy 0.258408 Eh
Thermal correction to Enthalpy 0.259352 Eh
Thermal correction to Gibbs Free Energy 0.204314 Eh
Sum of electronic and zero-point Energies -766.903164 Eh
Sum of electronic and thermal Energies -766.889768 Eh
Sum of electronic and thermal Enthalpies -766.888824 Eh
Sum of electronic and thermal Free Energies -766.943862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3640 0.0000 -2.9097 4.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5743 -103.2124 -115.8053 0.0000 0.8611 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -767.959145419 Eh

Energy Value Units
HF -767.9591454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3844 0.0000 -2.9045 4.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3951 -103.3558 -116.5495 0.0000 0.8674 -0.0000

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