GENERAL INFO

Title: 000066055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39688
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: -325.505336384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5994 0.6884 -0.6079 4.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4597 -38.5426 -41.7332 -3.5062 0.6047 1.4473

JOB |

Energies

Energy Value Units
SCF Done: -325.505327341 Eh
Zero-point correction 0.136297 Eh
Thermal correction to Energy 0.143182 Eh
Thermal correction to Enthalpy 0.144126 Eh
Thermal correction to Gibbs Free Energy 0.105443 Eh
Sum of electronic and zero-point Energies -325.369030 Eh
Sum of electronic and thermal Energies -325.362146 Eh
Sum of electronic and thermal Enthalpies -325.361201 Eh
Sum of electronic and thermal Free Energies -325.399884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5661 0.8417 -0.6633 4.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7948 -38.8044 -41.6987 -3.9773 0.6197 1.5250

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