GENERAL INFO

Title: 000296228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186399
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: -799.556748798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5515 0.2297 -3.0244 3.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4278 -104.4239 -115.0475 -1.1128 -4.9610 -13.8690

JOB |

Energies

Energy Value Units
SCF Done: -799.556740284 Eh
Zero-point correction 0.225874 Eh
Thermal correction to Energy 0.242580 Eh
Thermal correction to Enthalpy 0.243524 Eh
Thermal correction to Gibbs Free Energy 0.179678 Eh
Sum of electronic and zero-point Energies -799.330866 Eh
Sum of electronic and thermal Energies -799.314160 Eh
Sum of electronic and thermal Enthalpies -799.313216 Eh
Sum of electronic and thermal Free Energies -799.377062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4989 0.0950 -3.0578 3.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3026 -105.5956 -113.7720 -1.0771 -4.2658 -14.5807

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