GENERAL INFO

Title: 000286781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185314
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: -799.633098305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3264 0.8783 0.0004 3.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3743 -102.5902 -107.8632 5.5490 -0.0076 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -799.633101861 Eh
Zero-point correction 0.230472 Eh
Thermal correction to Energy 0.245270 Eh
Thermal correction to Enthalpy 0.246214 Eh
Thermal correction to Gibbs Free Energy 0.187721 Eh
Sum of electronic and zero-point Energies -799.402629 Eh
Sum of electronic and thermal Energies -799.387832 Eh
Sum of electronic and thermal Enthalpies -799.386888 Eh
Sum of electronic and thermal Free Energies -799.445381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3336 -0.8505 0.0004 3.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8104 -102.5594 -107.8632 6.0801 0.0060 0.0004

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