GENERAL INFO

Title: 000275137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192156
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: -799.629005295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 5.1330 0.0047 5.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5808 -109.0013 -100.6224 -0.0345 6.4335 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -799.629011665 Eh
Zero-point correction 0.229840 Eh
Thermal correction to Energy 0.245775 Eh
Thermal correction to Enthalpy 0.246719 Eh
Thermal correction to Gibbs Free Energy 0.185409 Eh
Sum of electronic and zero-point Energies -799.399172 Eh
Sum of electronic and thermal Energies -799.383237 Eh
Sum of electronic and thermal Enthalpies -799.382293 Eh
Sum of electronic and thermal Free Energies -799.443602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -5.1328 5.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0835 -101.1210 -111.0746 2.1627 -0.0001 0.0000

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