GENERAL INFO

Title: 000009994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -286.182994948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0723 -1.9783 2.7826 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1601 -38.0924 -38.2679 -3.7142 3.0620 2.2151

JOB |

Energies

Energy Value Units
SCF Done: -286.182989756 Eh
Zero-point correction 0.104810 Eh
Thermal correction to Energy 0.111543 Eh
Thermal correction to Enthalpy 0.112487 Eh
Thermal correction to Gibbs Free Energy 0.073933 Eh
Sum of electronic and zero-point Energies -286.078180 Eh
Sum of electronic and thermal Energies -286.071447 Eh
Sum of electronic and thermal Enthalpies -286.070503 Eh
Sum of electronic and thermal Free Energies -286.109057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3448 -3.1578 0.6929 3.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4801 -38.7621 -35.7068 -4.6961 -0.5018 -0.6460

Report data Creative Commons License
This HTML file Creative Commons License