GENERAL INFO

Title: 000029033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22649
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: -363.464105455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3528 0.1646 -1.9632 3.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3567 -43.5626 -46.1004 0.8969 -5.4400 0.0816

JOB |

Energies

Energy Value Units
SCF Done: -363.464110886 Eh
Zero-point correction 0.136586 Eh
Thermal correction to Energy 0.146163 Eh
Thermal correction to Enthalpy 0.147107 Eh
Thermal correction to Gibbs Free Energy 0.101637 Eh
Sum of electronic and zero-point Energies -363.327524 Eh
Sum of electronic and thermal Energies -363.317948 Eh
Sum of electronic and thermal Enthalpies -363.317004 Eh
Sum of electronic and thermal Free Energies -363.362474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3098 -0.5090 1.9771 3.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6341 -43.7406 -46.3411 -1.8760 5.4315 0.5547

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