GENERAL INFO

Title: /7 7_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475502
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H7BN4O2
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: -664.536640364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1792 -0.0000 -2.2655 8.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2780 -94.2082 -81.3774 0.0001 -5.1490 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -664.536640364 Eh
Zero-point correction 0.150725 Eh
Thermal correction to Energy 0.163040 Eh
Thermal correction to Enthalpy 0.163984 Eh
Thermal correction to Gibbs Free Energy 0.109047 Eh
Sum of electronic and zero-point Energies -664.385915 Eh
Sum of electronic and thermal Energies -664.373600 Eh
Sum of electronic and thermal Enthalpies -664.372656 Eh
Sum of electronic and thermal Free Energies -664.427593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1792 -0.0000 -2.2655 8.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2780 -94.2082 -81.3774 0.0001 -5.1490 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -665.272493910 Eh

Energy Value Units
HF -665.2724939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0191 -0.0000 -2.2072 8.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1490 -95.9244 -81.8989 0.0001 -5.1854 -0.0002

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