GENERAL INFO

Title: 000242683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145864
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: -572.189946529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7658 2.4867 -1.9361 4.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2438 -75.2518 -81.0715 -8.4153 5.9662 -0.8198

JOB |

Energies

Energy Value Units
SCF Done: -572.189968036 Eh
Zero-point correction 0.201616 Eh
Thermal correction to Energy 0.213779 Eh
Thermal correction to Enthalpy 0.214723 Eh
Thermal correction to Gibbs Free Energy 0.161866 Eh
Sum of electronic and zero-point Energies -571.988353 Eh
Sum of electronic and thermal Energies -571.976189 Eh
Sum of electronic and thermal Enthalpies -571.975245 Eh
Sum of electronic and thermal Free Energies -572.028102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7105 3.0558 1.0034 4.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4519 -74.7865 -80.6936 10.0712 2.9852 -0.9120

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