GENERAL INFO

Title: 000240515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149576
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: -799.664437240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4947 0.1326 -0.9649 3.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8206 -102.5730 -112.8502 -4.3520 -5.9748 -12.2022

JOB |

Energies

Energy Value Units
SCF Done: -799.664469308 Eh
Zero-point correction 0.232025 Eh
Thermal correction to Energy 0.246484 Eh
Thermal correction to Enthalpy 0.247429 Eh
Thermal correction to Gibbs Free Energy 0.190943 Eh
Sum of electronic and zero-point Energies -799.432445 Eh
Sum of electronic and thermal Energies -799.417985 Eh
Sum of electronic and thermal Enthalpies -799.417041 Eh
Sum of electronic and thermal Free Energies -799.473526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4673 -0.0174 1.0669 3.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8674 -105.0398 -110.7510 4.3158 5.0886 -13.0546

Report data Creative Commons License
This HTML file Creative Commons License