GENERAL INFO

Title: 000020905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -364.758262773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3868 1.9493 -0.4878 4.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8795 -47.5805 -48.3562 -7.3458 0.1682 1.2744

JOB |

Energies

Energy Value Units
SCF Done: -364.758276082 Eh
Zero-point correction 0.164879 Eh
Thermal correction to Energy 0.172799 Eh
Thermal correction to Enthalpy 0.173743 Eh
Thermal correction to Gibbs Free Energy 0.132672 Eh
Sum of electronic and zero-point Energies -364.593397 Eh
Sum of electronic and thermal Energies -364.585477 Eh
Sum of electronic and thermal Enthalpies -364.584533 Eh
Sum of electronic and thermal Free Energies -364.625604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1985 2.3498 -0.3667 4.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0747 -49.1107 -48.3028 -8.3259 -0.2781 1.0844

Report data Creative Commons License
This HTML file Creative Commons License