GENERAL INFO

Title: 000292086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
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: -799.519922930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1152 -2.0168 1.1909 4.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9263 -103.4060 -101.9441 16.0970 -6.0341 -3.6729

JOB |

Energies

Energy Value Units
SCF Done: -799.519947397 Eh
Zero-point correction 0.227290 Eh
Thermal correction to Energy 0.242906 Eh
Thermal correction to Enthalpy 0.243850 Eh
Thermal correction to Gibbs Free Energy 0.182453 Eh
Sum of electronic and zero-point Energies -799.292657 Eh
Sum of electronic and thermal Energies -799.277042 Eh
Sum of electronic and thermal Enthalpies -799.276098 Eh
Sum of electronic and thermal Free Energies -799.337494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2079 2.0996 -0.5545 4.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1758 -97.3541 -106.7608 14.6270 -6.0848 2.3332

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