GENERAL INFO

Title: 000119014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89316
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: -401.749055293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2925 0.2033 1.1612 2.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3973 -47.5736 -49.3356 3.3226 -5.3303 -1.9710

JOB |

Energies

Energy Value Units
SCF Done: -401.749065694 Eh
Zero-point correction 0.157063 Eh
Thermal correction to Energy 0.167401 Eh
Thermal correction to Enthalpy 0.168345 Eh
Thermal correction to Gibbs Free Energy 0.122173 Eh
Sum of electronic and zero-point Energies -401.592003 Eh
Sum of electronic and thermal Energies -401.581664 Eh
Sum of electronic and thermal Enthalpies -401.580720 Eh
Sum of electronic and thermal Free Energies -401.626893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2771 0.3242 -1.1636 2.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1779 -47.9080 -49.4003 -3.0298 -5.3380 1.6443

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