GENERAL INFO

Title: 000076054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2
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: -401.796064174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6657 -0.8381 0.0002 1.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1798 -53.1491 -48.9227 -3.2581 0.0129 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -401.796064139 Eh
Zero-point correction 0.158984 Eh
Thermal correction to Energy 0.169051 Eh
Thermal correction to Enthalpy 0.169995 Eh
Thermal correction to Gibbs Free Energy 0.122927 Eh
Sum of electronic and zero-point Energies -401.637080 Eh
Sum of electronic and thermal Energies -401.627013 Eh
Sum of electronic and thermal Enthalpies -401.626069 Eh
Sum of electronic and thermal Free Energies -401.673137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6612 0.8471 -0.0002 1.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2603 -53.0634 -48.9227 3.3926 -0.0142 -0.0089

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