GENERAL INFO

Title: 000005017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 2 O 4
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: -1995.97753945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3573 -3.2118 -7.2061 7.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3870 -166.2378 -172.6605 5.7574 13.4431 -2.9594

JOB |

Energies

Energy Value Units
SCF Done: -1995.97740161 Eh
Zero-point correction 0.397774 Eh
Thermal correction to Energy 0.423133 Eh
Thermal correction to Enthalpy 0.424077 Eh
Thermal correction to Gibbs Free Energy 0.340112 Eh
Sum of electronic and zero-point Energies -1995.579628 Eh
Sum of electronic and thermal Energies -1995.554269 Eh
Sum of electronic and thermal Enthalpies -1995.553324 Eh
Sum of electronic and thermal Free Energies -1995.637290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0442 -4.3719 -6.5775 7.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8355 -164.9838 -168.2075 7.3465 11.6974 -0.8943

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