GENERAL INFO

Title: 000283818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2
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: -723.481724520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3191 6.1369 -0.4108 6.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9394 -94.0738 -96.8744 10.9652 -0.9850 0.0953

JOB |

Energies

Energy Value Units
SCF Done: -723.481745560 Eh
Zero-point correction 0.217038 Eh
Thermal correction to Energy 0.231736 Eh
Thermal correction to Enthalpy 0.232680 Eh
Thermal correction to Gibbs Free Energy 0.175348 Eh
Sum of electronic and zero-point Energies -723.264707 Eh
Sum of electronic and thermal Energies -723.250010 Eh
Sum of electronic and thermal Enthalpies -723.249066 Eh
Sum of electronic and thermal Free Energies -723.306398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3840 -6.1256 0.0028 6.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4489 -94.2859 -96.8565 -11.0713 0.0031 -0.0050

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