GENERAL INFO

Title: 000217642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.449347828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7094 -0.9456 -1.5336 2.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0165 -92.8047 -90.5196 2.1109 7.3442 7.3850

JOB |

Energies

Energy Value Units
SCF Done: -685.449311590 Eh
Zero-point correction 0.212603 Eh
Thermal correction to Energy 0.226261 Eh
Thermal correction to Enthalpy 0.227205 Eh
Thermal correction to Gibbs Free Energy 0.170744 Eh
Sum of electronic and zero-point Energies -685.236708 Eh
Sum of electronic and thermal Energies -685.223051 Eh
Sum of electronic and thermal Enthalpies -685.222107 Eh
Sum of electronic and thermal Free Energies -685.278567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6088 -1.0648 -1.5641 2.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1465 -93.1565 -90.9673 0.7053 7.5288 6.6448

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