GENERAL INFO

Title: /83 83_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475798
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H11BN2O2
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: -481.508331269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8905 0.0001 -0.0083 5.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6627 -51.8727 -65.7939 0.0003 -0.7301 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -481.508331269 Eh
Zero-point correction 0.174075 Eh
Thermal correction to Energy 0.185108 Eh
Thermal correction to Enthalpy 0.186052 Eh
Thermal correction to Gibbs Free Energy 0.135337 Eh
Sum of electronic and zero-point Energies -481.334257 Eh
Sum of electronic and thermal Energies -481.323223 Eh
Sum of electronic and thermal Enthalpies -481.322279 Eh
Sum of electronic and thermal Free Energies -481.372995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8905 0.0001 -0.0083 5.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6627 -51.8727 -65.7939 0.0003 -0.7301 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -482.045400219 Eh

Energy Value Units
HF -482.0454002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9954 0.0001 0.0437 5.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7181 -52.5131 -66.3240 0.0003 -0.7534 0.0004

Report data Creative Commons License
This HTML file Creative Commons License