GENERAL INFO

Title: 000239828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO2
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: -401.812198994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6933 -1.1458 -0.6300 1.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9814 -53.7625 -50.0612 -2.8682 1.6842 1.3782

JOB |

Energies

Energy Value Units
SCF Done: -401.812207054 Eh
Zero-point correction 0.159447 Eh
Thermal correction to Energy 0.169210 Eh
Thermal correction to Enthalpy 0.170155 Eh
Thermal correction to Gibbs Free Energy 0.123617 Eh
Sum of electronic and zero-point Energies -401.652760 Eh
Sum of electronic and thermal Energies -401.642997 Eh
Sum of electronic and thermal Enthalpies -401.642052 Eh
Sum of electronic and thermal Free Energies -401.688590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7341 1.2103 0.4330 1.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9594 -53.2332 -50.6708 2.7609 -1.6850 1.9356

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