GENERAL INFO

Title: 000187526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -2035.23297328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6130 -2.0463 -2.9388 3.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3636 -189.1613 -170.9815 13.0208 1.1157 6.7997

JOB |

Energies

Energy Value Units
SCF Done: -2035.23309157 Eh
Zero-point correction 0.426190 Eh
Thermal correction to Energy 0.454713 Eh
Thermal correction to Enthalpy 0.455657 Eh
Thermal correction to Gibbs Free Energy 0.366202 Eh
Sum of electronic and zero-point Energies -2034.806902 Eh
Sum of electronic and thermal Energies -2034.778379 Eh
Sum of electronic and thermal Enthalpies -2034.777434 Eh
Sum of electronic and thermal Free Energies -2034.866890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4069 -2.3674 -2.8000 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9099 -187.3448 -172.6732 12.8156 -1.2758 9.4472

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