GENERAL INFO

Title: 000148557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -363.516170569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8062 -0.7398 -0.0668 1.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7010 -41.6362 -48.2800 4.4406 1.5860 -0.9267

JOB |

Energies

Energy Value Units
SCF Done: -363.516179142 Eh
Zero-point correction 0.140522 Eh
Thermal correction to Energy 0.148578 Eh
Thermal correction to Enthalpy 0.149522 Eh
Thermal correction to Gibbs Free Energy 0.108098 Eh
Sum of electronic and zero-point Energies -363.375658 Eh
Sum of electronic and thermal Energies -363.367601 Eh
Sum of electronic and thermal Enthalpies -363.366657 Eh
Sum of electronic and thermal Free Energies -363.408081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6852 0.8542 -0.0421 1.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6151 -40.8674 -48.2117 2.6603 -1.6104 0.9108

Report data Creative Commons License
This HTML file Creative Commons License