GENERAL INFO

Title: /3 3_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474534
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H5BN6O
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: -735.625330745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2579 0.0001 -0.4087 13.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8623 -109.6844 -90.5434 -0.0004 9.3470 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -735.625330745 Eh
Zero-point correction 0.139807 Eh
Thermal correction to Energy 0.153084 Eh
Thermal correction to Enthalpy 0.154029 Eh
Thermal correction to Gibbs Free Energy 0.098096 Eh
Sum of electronic and zero-point Energies -735.485523 Eh
Sum of electronic and thermal Energies -735.472246 Eh
Sum of electronic and thermal Enthalpies -735.471302 Eh
Sum of electronic and thermal Free Energies -735.527234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2579 0.0001 -0.4087 13.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8623 -109.6844 -90.5434 -0.0004 9.3470 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -736.436839603 Eh

Energy Value Units
HF -736.4368396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3319 0.0001 -0.2914 13.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7419 -111.3951 -91.0017 -0.0004 9.5955 0.0003

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