GENERAL INFO

Title: 000291454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16Cl2O
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: -1841.88825088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -4.6324 0.1319 4.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9742 -139.6480 -166.9550 0.0102 -0.0122 -0.6664

JOB |

Energies

Energy Value Units
SCF Done: -1841.88825425 Eh
Zero-point correction 0.308582 Eh
Thermal correction to Energy 0.328753 Eh
Thermal correction to Enthalpy 0.329697 Eh
Thermal correction to Gibbs Free Energy 0.259301 Eh
Sum of electronic and zero-point Energies -1841.579672 Eh
Sum of electronic and thermal Energies -1841.559502 Eh
Sum of electronic and thermal Enthalpies -1841.558558 Eh
Sum of electronic and thermal Free Energies -1841.628953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6343 0.0035 4.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9738 -137.1744 -166.9709 0.0000 0.0121 -0.0333

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