GENERAL INFO

Title: 000081271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 N 2 O 1
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: -1028.97501597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7100 1.6388 0.0191 2.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9417 -135.1877 -149.9183 -2.1965 0.0946 0.2199

JOB |

Energies

Energy Value Units
SCF Done: -1028.97501820 Eh
Zero-point correction 0.276270 Eh
Thermal correction to Energy 0.292804 Eh
Thermal correction to Enthalpy 0.293748 Eh
Thermal correction to Gibbs Free Energy 0.232112 Eh
Sum of electronic and zero-point Energies -1028.698748 Eh
Sum of electronic and thermal Energies -1028.682214 Eh
Sum of electronic and thermal Enthalpies -1028.681270 Eh
Sum of electronic and thermal Free Energies -1028.742906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7128 1.6360 0.0064 2.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9316 -135.1230 -149.9223 2.1833 0.0024 -0.0139

Report data Creative Commons License
This HTML file Creative Commons License