GENERAL INFO

Title: /5 5_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475013
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H5BN6
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: -622.418399961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9218 -0.0009 -1.0228 12.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3757 -83.4703 -81.7987 0.0229 11.3446 -0.0250

JOB |

Energies

Energy Value Units
SCF Done: -622.418399961 Eh
Zero-point correction 0.129850 Eh
Thermal correction to Energy 0.141356 Eh
Thermal correction to Enthalpy 0.142300 Eh
Thermal correction to Gibbs Free Energy 0.090104 Eh
Sum of electronic and zero-point Energies -622.288550 Eh
Sum of electronic and thermal Energies -622.277044 Eh
Sum of electronic and thermal Enthalpies -622.276100 Eh
Sum of electronic and thermal Free Energies -622.328296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9218 -0.0009 -1.0228 12.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3757 -83.4703 -81.7987 0.0229 11.3446 -0.0250

JOB |

Energies

Energy Value Units
SCF Done: -623.102917362 Eh

Energy Value Units
HF -623.1029174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0048 -0.0009 -0.8965 13.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5155 -84.6047 -82.2719 0.0222 11.7395 -0.0261

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