GENERAL INFO

Title: /87 87_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475851
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H12BNO2
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: -427.412291763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 5.3557 -0.7793 5.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0097 -59.6714 -54.3219 0.0000 0.0000 1.7416

JOB |

Energies

Energy Value Units
SCF Done: -427.412291763 Eh
Zero-point correction 0.184407 Eh
Thermal correction to Energy 0.192349 Eh
Thermal correction to Enthalpy 0.193293 Eh
Thermal correction to Gibbs Free Energy 0.152483 Eh
Sum of electronic and zero-point Energies -427.227885 Eh
Sum of electronic and thermal Energies -427.219943 Eh
Sum of electronic and thermal Enthalpies -427.218999 Eh
Sum of electronic and thermal Free Energies -427.259809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 5.3557 -0.7793 5.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0097 -59.6714 -54.3219 0.0000 0.0000 1.7416

JOB |

Energies

Energy Value Units
SCF Done: -427.885077789 Eh

Energy Value Units
HF -427.8850778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 5.1221 -0.7687 5.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6114 -59.7094 -54.6694 0.0000 0.0000 1.7047

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