GENERAL INFO

Title: 000149434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -363.512580897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4063 1.6132 0.1703 4.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4092 -43.9957 -48.0349 0.0412 1.8561 -0.7250

JOB |

Energies

Energy Value Units
SCF Done: -363.512578693 Eh
Zero-point correction 0.140043 Eh
Thermal correction to Energy 0.148456 Eh
Thermal correction to Enthalpy 0.149400 Eh
Thermal correction to Gibbs Free Energy 0.106426 Eh
Sum of electronic and zero-point Energies -363.372536 Eh
Sum of electronic and thermal Energies -363.364123 Eh
Sum of electronic and thermal Enthalpies -363.363178 Eh
Sum of electronic and thermal Free Energies -363.406152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4796 -1.3160 0.4975 4.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1017 -44.0089 -48.2039 -0.3205 -1.8301 -0.2468

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