GENERAL INFO

Title: /99 99_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476142
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H13BN2
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: -408.500238018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2448 -0.0000 -0.1057 10.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8959 -54.5679 -66.5035 -0.0001 -0.4478 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -408.500238018 Eh
Zero-point correction 0.196163 Eh
Thermal correction to Energy 0.206796 Eh
Thermal correction to Enthalpy 0.207740 Eh
Thermal correction to Gibbs Free Energy 0.159640 Eh
Sum of electronic and zero-point Energies -408.304075 Eh
Sum of electronic and thermal Energies -408.293442 Eh
Sum of electronic and thermal Enthalpies -408.292498 Eh
Sum of electronic and thermal Free Energies -408.340598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2448 -0.0000 -0.1057 10.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8959 -54.5679 -66.5035 -0.0001 -0.4478 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -408.938750488 Eh

Energy Value Units
HF -408.9387505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1268 -0.0000 -0.1337 10.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8706 -54.9478 -66.9987 0.0001 -0.5875 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License