GENERAL INFO

Title: 000094222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61899
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: -401.854714159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6023 -1.1748 -2.1056 2.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9169 -46.1131 -50.8144 7.0860 6.2103 1.4638

JOB |

Energies

Energy Value Units
SCF Done: -401.854734014 Eh
Zero-point correction 0.160464 Eh
Thermal correction to Energy 0.170338 Eh
Thermal correction to Enthalpy 0.171282 Eh
Thermal correction to Gibbs Free Energy 0.125315 Eh
Sum of electronic and zero-point Energies -401.694270 Eh
Sum of electronic and thermal Energies -401.684396 Eh
Sum of electronic and thermal Enthalpies -401.683452 Eh
Sum of electronic and thermal Free Energies -401.729419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 -1.2367 -2.1081 2.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2823 -47.6955 -51.1922 6.6889 6.4254 0.6304

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