GENERAL INFO

Title: 000273960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.462497890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6960 -2.0525 0.1896 2.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6124 -85.9383 -104.2580 4.7612 -2.0116 -1.4601

JOB |

Energies

Energy Value Units
SCF Done: -761.462467978 Eh
Zero-point correction 0.220907 Eh
Thermal correction to Energy 0.236206 Eh
Thermal correction to Enthalpy 0.237151 Eh
Thermal correction to Gibbs Free Energy 0.176467 Eh
Sum of electronic and zero-point Energies -761.241561 Eh
Sum of electronic and thermal Energies -761.226262 Eh
Sum of electronic and thermal Enthalpies -761.225317 Eh
Sum of electronic and thermal Free Energies -761.286001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8190 1.9536 0.0078 2.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8227 -86.4789 -104.4320 3.2485 0.0387 -0.0001

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