GENERAL INFO

Title: 000114713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 1 O 7
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: -1812.59087657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8689 -0.0337 8.6178 9.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7105 -175.1154 -175.0499 10.6058 -16.0376 -1.8844

JOB |

Energies

Energy Value Units
SCF Done: -1812.59085796 Eh
Zero-point correction 0.346502 Eh
Thermal correction to Energy 0.372797 Eh
Thermal correction to Enthalpy 0.373741 Eh
Thermal correction to Gibbs Free Energy 0.287043 Eh
Sum of electronic and zero-point Energies -1812.244356 Eh
Sum of electronic and thermal Energies -1812.218061 Eh
Sum of electronic and thermal Enthalpies -1812.217117 Eh
Sum of electronic and thermal Free Energies -1812.303815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0823 -7.5398 4.0192 9.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7302 -172.5140 -177.3834 17.7836 2.0992 6.5316

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