GENERAL INFO

Title: 000156695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 2 O 2
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: -1920.56821239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0086 -2.5136 -0.6470 3.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3274 -159.1487 -164.4842 -7.7555 1.2666 -2.8528

JOB |

Energies

Energy Value Units
SCF Done: -1920.56820664 Eh
Zero-point correction 0.376586 Eh
Thermal correction to Energy 0.402750 Eh
Thermal correction to Enthalpy 0.403694 Eh
Thermal correction to Gibbs Free Energy 0.315135 Eh
Sum of electronic and zero-point Energies -1920.191621 Eh
Sum of electronic and thermal Energies -1920.165457 Eh
Sum of electronic and thermal Enthalpies -1920.164513 Eh
Sum of electronic and thermal Free Energies -1920.253071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1715 1.9675 1.3654 3.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7852 -156.0820 -165.9174 3.9481 0.4935 -0.6300

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