GENERAL INFO

Title: 000298679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187300
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: -572.186428562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0633 2.7975 -1.8056 3.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2965 -72.8001 -81.0373 6.2022 -3.7219 2.4876

JOB |

Energies

Energy Value Units
SCF Done: -572.186436844 Eh
Zero-point correction 0.199615 Eh
Thermal correction to Energy 0.212353 Eh
Thermal correction to Enthalpy 0.213297 Eh
Thermal correction to Gibbs Free Energy 0.160273 Eh
Sum of electronic and zero-point Energies -571.986822 Eh
Sum of electronic and thermal Energies -571.974084 Eh
Sum of electronic and thermal Enthalpies -571.973139 Eh
Sum of electronic and thermal Free Energies -572.026164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1174 2.7339 -1.8398 3.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3678 -73.1385 -80.9707 5.7861 -3.6976 2.4540

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