GENERAL INFO

Title: 000012965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -326.683348153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9749 3.6797 0.0053 4.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5211 -46.6084 -43.6797 1.8599 -0.0098 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -326.683346984 Eh
Zero-point correction 0.155345 Eh
Thermal correction to Energy 0.164531 Eh
Thermal correction to Enthalpy 0.165475 Eh
Thermal correction to Gibbs Free Energy 0.121126 Eh
Sum of electronic and zero-point Energies -326.528002 Eh
Sum of electronic and thermal Energies -326.518816 Eh
Sum of electronic and thermal Enthalpies -326.517872 Eh
Sum of electronic and thermal Free Energies -326.562220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0062 3.6627 0.0068 4.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6319 -46.9824 -43.6797 2.1030 -0.0094 -0.0254

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