GENERAL INFO

Title: /29 29_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474513
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H10BN3
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: -499.475719140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1412 0.0000 -1.1151 4.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7748 -69.1119 -74.0903 -0.0000 0.1370 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -499.475719140 Eh
Zero-point correction 0.177376 Eh
Thermal correction to Energy 0.186969 Eh
Thermal correction to Enthalpy 0.187913 Eh
Thermal correction to Gibbs Free Energy 0.141588 Eh
Sum of electronic and zero-point Energies -499.298343 Eh
Sum of electronic and thermal Energies -499.288750 Eh
Sum of electronic and thermal Enthalpies -499.287806 Eh
Sum of electronic and thermal Free Energies -499.334131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1412 0.0000 -1.1151 4.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7748 -69.1119 -74.0903 -0.0000 0.1370 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -500.012685248 Eh

Energy Value Units
HF -500.0126852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9869 0.0000 -1.1376 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1724 -69.4034 -74.6640 -0.0000 0.2930 0.0000

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