GENERAL INFO

Title: /59 59_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475230
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H11BN2
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: -331.155851430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -6.4631 -0.0187 6.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5038 -61.6415 -53.1421 0.0050 0.0002 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -331.155851430 Eh
Zero-point correction 0.160502 Eh
Thermal correction to Energy 0.168695 Eh
Thermal correction to Enthalpy 0.169639 Eh
Thermal correction to Gibbs Free Energy 0.127935 Eh
Sum of electronic and zero-point Energies -330.995349 Eh
Sum of electronic and thermal Energies -330.987157 Eh
Sum of electronic and thermal Enthalpies -330.986212 Eh
Sum of electronic and thermal Free Energies -331.027917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -6.4631 -0.0187 6.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5038 -61.6415 -53.1421 0.0050 0.0002 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -331.512870100 Eh

Energy Value Units
HF -331.5128701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -6.3659 0.0173 6.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1095 -61.8090 -53.6742 0.0052 0.0000 0.0925

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