GENERAL INFO

Title: 000261914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168838
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: -723.495267365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3686 -0.0013 -1.0111 2.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6170 -95.7938 -95.1361 7.7836 -6.3324 8.4262

JOB |

Energies

Energy Value Units
SCF Done: -723.495269011 Eh
Zero-point correction 0.217648 Eh
Thermal correction to Energy 0.231093 Eh
Thermal correction to Enthalpy 0.232037 Eh
Thermal correction to Gibbs Free Energy 0.175841 Eh
Sum of electronic and zero-point Energies -723.277621 Eh
Sum of electronic and thermal Energies -723.264176 Eh
Sum of electronic and thermal Enthalpies -723.263232 Eh
Sum of electronic and thermal Free Energies -723.319428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3620 0.7920 -0.6518 2.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8813 -103.7059 -87.6380 9.2911 2.2978 -2.5890

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