GENERAL INFO

Title: 000177863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -2034.05533498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6861 6.4287 1.6796 7.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2938 -182.5481 -173.0335 -2.8507 1.1989 -1.9248

JOB |

Energies

Energy Value Units
SCF Done: -2034.05531174 Eh
Zero-point correction 0.402613 Eh
Thermal correction to Energy 0.430190 Eh
Thermal correction to Enthalpy 0.431134 Eh
Thermal correction to Gibbs Free Energy 0.341790 Eh
Sum of electronic and zero-point Energies -2033.652699 Eh
Sum of electronic and thermal Energies -2033.625122 Eh
Sum of electronic and thermal Enthalpies -2033.624178 Eh
Sum of electronic and thermal Free Energies -2033.713522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6503 6.2974 2.1796 7.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4300 -182.0821 -173.7522 -1.2820 1.2023 -3.0483

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