GENERAL INFO

Title: 000181374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1921.78413813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4726 4.3523 -0.6871 5.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8586 -181.9389 -168.2053 13.3419 -7.8502 -2.4762

JOB |

Energies

Energy Value Units
SCF Done: -1921.78421070 Eh
Zero-point correction 0.402044 Eh
Thermal correction to Energy 0.427310 Eh
Thermal correction to Enthalpy 0.428254 Eh
Thermal correction to Gibbs Free Energy 0.342035 Eh
Sum of electronic and zero-point Energies -1921.382167 Eh
Sum of electronic and thermal Energies -1921.356900 Eh
Sum of electronic and thermal Enthalpies -1921.355956 Eh
Sum of electronic and thermal Free Energies -1921.442175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7805 0.6118 -1.5185 5.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2264 -183.5693 -169.4312 -10.2068 -6.0868 9.6060

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