GENERAL INFO

Title: 000092196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 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: -572.236046964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4268 -0.7314 0.8426 1.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7873 -68.8289 -78.6700 -7.2610 3.8284 3.4386

JOB |

Energies

Energy Value Units
SCF Done: -572.236076467 Eh
Zero-point correction 0.202963 Eh
Thermal correction to Energy 0.214864 Eh
Thermal correction to Enthalpy 0.215808 Eh
Thermal correction to Gibbs Free Energy 0.163786 Eh
Sum of electronic and zero-point Energies -572.033114 Eh
Sum of electronic and thermal Energies -572.021212 Eh
Sum of electronic and thermal Enthalpies -572.020268 Eh
Sum of electronic and thermal Free Energies -572.072291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4699 -0.7218 -0.8277 1.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4795 -68.2286 -78.5359 7.3137 3.9899 -3.2925

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