GENERAL INFO

Title: 000288331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O
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: -648.300814690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3258 -2.6063 0.1273 2.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5212 -85.4363 -91.6810 -12.5013 0.1798 0.3610

JOB |

Energies

Energy Value Units
SCF Done: -648.300822195 Eh
Zero-point correction 0.210902 Eh
Thermal correction to Energy 0.224799 Eh
Thermal correction to Enthalpy 0.225743 Eh
Thermal correction to Gibbs Free Energy 0.169169 Eh
Sum of electronic and zero-point Energies -648.089920 Eh
Sum of electronic and thermal Energies -648.076023 Eh
Sum of electronic and thermal Enthalpies -648.075079 Eh
Sum of electronic and thermal Free Energies -648.131653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3131 2.6158 0.0085 2.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0498 -85.5687 -91.6469 -12.0679 -0.0395 -0.0575

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