GENERAL INFO

Title: 000076646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -327.832705586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 -1.7267 1.6011 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7541 -44.0506 -47.5081 -6.1886 1.6905 0.4845

JOB |

Energies

Energy Value Units
SCF Done: -327.832711781 Eh
Zero-point correction 0.177657 Eh
Thermal correction to Energy 0.187194 Eh
Thermal correction to Enthalpy 0.188138 Eh
Thermal correction to Gibbs Free Energy 0.143181 Eh
Sum of electronic and zero-point Energies -327.655055 Eh
Sum of electronic and thermal Energies -327.645518 Eh
Sum of electronic and thermal Enthalpies -327.644574 Eh
Sum of electronic and thermal Free Energies -327.689530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 -1.7538 1.5728 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4811 -44.3683 -47.5984 -6.0799 1.6515 0.5862

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