GENERAL INFO

Title: 000025375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17564
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: -363.501797005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6045 -4.0583 0.2021 4.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9382 -53.1425 -48.5873 1.1671 -0.2605 0.3395

JOB |

Energies

Energy Value Units
SCF Done: -363.501799021 Eh
Zero-point correction 0.137675 Eh
Thermal correction to Energy 0.146685 Eh
Thermal correction to Enthalpy 0.147629 Eh
Thermal correction to Gibbs Free Energy 0.103546 Eh
Sum of electronic and zero-point Energies -363.364124 Eh
Sum of electronic and thermal Energies -363.355114 Eh
Sum of electronic and thermal Enthalpies -363.354170 Eh
Sum of electronic and thermal Free Energies -363.398253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4696 4.0813 0.0030 4.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8806 -53.7522 -48.5687 -0.8083 0.0002 0.0028

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