GENERAL INFO

Title: 000190015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -2031.58911975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4978 -2.5742 0.2089 4.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4372 -180.3394 -169.9945 2.0718 4.3534 10.5555

JOB |

Energies

Energy Value Units
SCF Done: -2031.58904809 Eh
Zero-point correction 0.356100 Eh
Thermal correction to Energy 0.382806 Eh
Thermal correction to Enthalpy 0.383750 Eh
Thermal correction to Gibbs Free Energy 0.296502 Eh
Sum of electronic and zero-point Energies -2031.232949 Eh
Sum of electronic and thermal Energies -2031.206242 Eh
Sum of electronic and thermal Enthalpies -2031.205298 Eh
Sum of electronic and thermal Free Energies -2031.292546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3076 4.1264 0.4071 4.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7705 -176.0631 -169.0856 8.4898 -8.5681 4.9968

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