GENERAL INFO

Title: 000274582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O2
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: -1067.14248441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0489 0.4656 0.1788 2.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2021 -124.4927 -150.5744 -1.1529 -1.3546 0.5229

JOB |

Energies

Energy Value Units
SCF Done: -1067.14251442 Eh
Zero-point correction 0.292555 Eh
Thermal correction to Energy 0.311808 Eh
Thermal correction to Enthalpy 0.312752 Eh
Thermal correction to Gibbs Free Energy 0.242221 Eh
Sum of electronic and zero-point Energies -1066.849959 Eh
Sum of electronic and thermal Energies -1066.830706 Eh
Sum of electronic and thermal Enthalpies -1066.829762 Eh
Sum of electronic and thermal Free Energies -1066.900293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0269 0.5584 0.1629 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8717 -124.3830 -150.5912 -1.8296 -1.1325 0.2251

Report data Creative Commons License
This HTML file Creative Commons License