GENERAL INFO

Title: 000187518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1997.18132928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6930 1.7904 2.4443 4.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0766 -178.2765 -168.2622 -3.7370 12.0978 0.9506

JOB |

Energies

Energy Value Units
SCF Done: -1997.18134247 Eh
Zero-point correction 0.422030 Eh
Thermal correction to Energy 0.449367 Eh
Thermal correction to Enthalpy 0.450311 Eh
Thermal correction to Gibbs Free Energy 0.363981 Eh
Sum of electronic and zero-point Energies -1996.759312 Eh
Sum of electronic and thermal Energies -1996.731976 Eh
Sum of electronic and thermal Enthalpies -1996.731031 Eh
Sum of electronic and thermal Free Energies -1996.817362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7273 1.8013 2.3831 4.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8585 -178.3437 -168.6217 -3.1949 12.3568 1.0800

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