GENERAL INFO

Title: /19 19_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474297
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H7BN4O
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: -551.357635259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1283 -0.0001 -1.6193 9.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1616 -62.1678 -72.1466 0.0002 -5.2245 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -551.357635259 Eh
Zero-point correction 0.142397 Eh
Thermal correction to Energy 0.151982 Eh
Thermal correction to Enthalpy 0.152926 Eh
Thermal correction to Gibbs Free Energy 0.106128 Eh
Sum of electronic and zero-point Energies -551.215239 Eh
Sum of electronic and thermal Energies -551.205653 Eh
Sum of electronic and thermal Enthalpies -551.204709 Eh
Sum of electronic and thermal Free Energies -551.251507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1283 -0.0001 -1.6193 9.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1616 -62.1678 -72.1465 0.0002 -5.2245 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -551.964548129 Eh

Energy Value Units
HF -551.9645481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1073 -0.0001 -1.5337 9.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0078 -62.4911 -72.6857 0.0002 -5.3926 0.0004

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