GENERAL INFO

Title: 000056009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 2
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: -799.614857007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7561 -5.0885 0.6415 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5558 -104.6378 -106.2645 9.3076 -6.2057 -1.0238

JOB |

Energies

Energy Value Units
SCF Done: -799.614865755 Eh
Zero-point correction 0.230786 Eh
Thermal correction to Energy 0.245313 Eh
Thermal correction to Enthalpy 0.246258 Eh
Thermal correction to Gibbs Free Energy 0.188233 Eh
Sum of electronic and zero-point Energies -799.384079 Eh
Sum of electronic and thermal Energies -799.369552 Eh
Sum of electronic and thermal Enthalpies -799.368608 Eh
Sum of electronic and thermal Free Energies -799.426632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6504 5.1211 0.6642 5.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4939 -105.2942 -106.0783 9.7043 6.2875 0.9809

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