GENERAL INFO

Title: 000062412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -325.483868031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6652 1.4804 -0.0076 3.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0335 -42.6712 -41.5041 1.9868 -0.0114 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -325.483853590 Eh
Zero-point correction 0.132008 Eh
Thermal correction to Energy 0.140585 Eh
Thermal correction to Enthalpy 0.141530 Eh
Thermal correction to Gibbs Free Energy 0.098832 Eh
Sum of electronic and zero-point Energies -325.351846 Eh
Sum of electronic and thermal Energies -325.343268 Eh
Sum of electronic and thermal Enthalpies -325.342324 Eh
Sum of electronic and thermal Free Energies -325.385022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9013 -0.0010 -0.6350 3.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7364 -41.5040 -42.1967 0.0107 -0.0708 0.0023

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