GENERAL INFO

Title: 000275330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O
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: -649.460239852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1683 2.8865 -1.6382 3.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3304 -95.3147 -88.7694 -4.8478 6.5077 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -649.460286832 Eh
Zero-point correction 0.232350 Eh
Thermal correction to Energy 0.247526 Eh
Thermal correction to Enthalpy 0.248471 Eh
Thermal correction to Gibbs Free Energy 0.187580 Eh
Sum of electronic and zero-point Energies -649.227937 Eh
Sum of electronic and thermal Energies -649.212760 Eh
Sum of electronic and thermal Enthalpies -649.211816 Eh
Sum of electronic and thermal Free Energies -649.272707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1688 -3.0199 -1.3771 3.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7803 -96.3021 -88.4126 -4.4703 -6.5554 0.3062

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