GENERAL INFO

Title: 000252006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H13NO4
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: -1200.32084032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5325 -0.0244 -1.3893 1.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5552 -146.0426 -158.8891 13.1048 -8.6561 12.7280

JOB |

Energies

Energy Value Units
SCF Done: -1200.32084532 Eh
Zero-point correction 0.291099 Eh
Thermal correction to Energy 0.311853 Eh
Thermal correction to Enthalpy 0.312798 Eh
Thermal correction to Gibbs Free Energy 0.240226 Eh
Sum of electronic and zero-point Energies -1200.029747 Eh
Sum of electronic and thermal Energies -1200.008992 Eh
Sum of electronic and thermal Enthalpies -1200.008048 Eh
Sum of electronic and thermal Free Energies -1200.080619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5274 0.0354 -1.3910 1.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9561 -145.5027 -159.1446 13.2505 8.9385 -12.3765

Report data Creative Commons License
This HTML file Creative Commons License