GENERAL INFO

Title: /70 70_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475514
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: -331.166677981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5855 -3.2861 -0.0016 6.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7892 -52.7394 -53.3889 -11.6507 0.0086 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -331.166677981 Eh
Zero-point correction 0.160040 Eh
Thermal correction to Energy 0.169263 Eh
Thermal correction to Enthalpy 0.170207 Eh
Thermal correction to Gibbs Free Energy 0.125797 Eh
Sum of electronic and zero-point Energies -331.006638 Eh
Sum of electronic and thermal Energies -330.997415 Eh
Sum of electronic and thermal Enthalpies -330.996471 Eh
Sum of electronic and thermal Free Energies -331.040881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5855 -3.2861 -0.0016 6.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7892 -52.7394 -53.3889 -11.6507 0.0086 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -331.525051645 Eh

Energy Value Units
HF -331.5250516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4703 -3.2763 -0.0003 6.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0234 -52.7595 -53.7509 -11.2908 0.0033 0.0040

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