GENERAL INFO

Title: 000092441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 Cl 1 N 3 O 4
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: -1965.35641409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6715 0.7569 0.9990 2.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2688 -215.8157 -212.1776 5.4016 -4.6575 -0.2844

JOB |

Energies

Energy Value Units
SCF Done: -1965.35644698 Eh
Zero-point correction 0.433950 Eh
Thermal correction to Energy 0.464048 Eh
Thermal correction to Enthalpy 0.464992 Eh
Thermal correction to Gibbs Free Energy 0.369363 Eh
Sum of electronic and zero-point Energies -1964.922497 Eh
Sum of electronic and thermal Energies -1964.892399 Eh
Sum of electronic and thermal Enthalpies -1964.891455 Eh
Sum of electronic and thermal Free Energies -1964.987084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6885 0.7584 -0.9687 2.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4023 -215.5787 -212.1108 -5.2688 -4.8512 0.1032

Report data Creative Commons License
This HTML file Creative Commons License