GENERAL INFO

Title: 000054733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 11 N 1 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: -1048.78131292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6335 0.1083 0.0010 7.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5149 -116.6259 -148.1401 -3.8256 -0.0070 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1048.78139893 Eh
Zero-point correction 0.263924 Eh
Thermal correction to Energy 0.279538 Eh
Thermal correction to Enthalpy 0.280482 Eh
Thermal correction to Gibbs Free Energy 0.221739 Eh
Sum of electronic and zero-point Energies -1048.517474 Eh
Sum of electronic and thermal Energies -1048.501861 Eh
Sum of electronic and thermal Enthalpies -1048.500917 Eh
Sum of electronic and thermal Free Energies -1048.559660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6338 -0.0942 0.0010 7.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3613 -116.4550 -148.1416 -2.5296 -0.0067 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License