GENERAL INFO

Title: 000289176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12ClNO5
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: -1658.74942475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9865 -1.1185 0.0788 5.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1961 -169.2803 -163.8038 -4.4611 0.9532 -0.1152

JOB |

Energies

Energy Value Units
SCF Done: -1658.74937245 Eh
Zero-point correction 0.273984 Eh
Thermal correction to Energy 0.294735 Eh
Thermal correction to Enthalpy 0.295679 Eh
Thermal correction to Gibbs Free Energy 0.223964 Eh
Sum of electronic and zero-point Energies -1658.475388 Eh
Sum of electronic and thermal Energies -1658.454637 Eh
Sum of electronic and thermal Enthalpies -1658.453693 Eh
Sum of electronic and thermal Free Energies -1658.525409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8376 -1.6482 0.0479 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2865 -168.4889 -163.8406 8.2869 0.2404 -0.0989

Report data Creative Commons License
This HTML file Creative Commons License