GENERAL INFO

Title: 000231403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O
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: -572.258976949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 4.1316 1.9652 4.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5958 -79.1863 -75.7805 -6.2085 -4.4932 -6.1775

JOB |

Energies

Energy Value Units
SCF Done: -572.258921915 Eh
Zero-point correction 0.205070 Eh
Thermal correction to Energy 0.216419 Eh
Thermal correction to Enthalpy 0.217363 Eh
Thermal correction to Gibbs Free Energy 0.165891 Eh
Sum of electronic and zero-point Energies -572.053852 Eh
Sum of electronic and thermal Energies -572.042503 Eh
Sum of electronic and thermal Enthalpies -572.041559 Eh
Sum of electronic and thermal Free Energies -572.093031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1895 -4.1425 -2.0093 4.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8552 -78.3966 -75.5094 6.7594 4.9486 -5.5627

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