GENERAL INFO

Title: 000018614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13400
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: -401.817042467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3391 -0.5445 -0.0243 1.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2338 -53.4204 -45.9187 6.3129 -0.1355 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -401.817041401 Eh
Zero-point correction 0.160014 Eh
Thermal correction to Energy 0.170404 Eh
Thermal correction to Enthalpy 0.171349 Eh
Thermal correction to Gibbs Free Energy 0.122868 Eh
Sum of electronic and zero-point Energies -401.657027 Eh
Sum of electronic and thermal Energies -401.646637 Eh
Sum of electronic and thermal Enthalpies -401.645693 Eh
Sum of electronic and thermal Free Energies -401.694174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3463 -0.5261 0.0288 1.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0542 -53.5824 -45.9188 -6.2534 -0.0952 0.0211

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