GENERAL INFO

Title: 000035400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1993.57638195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8995 -0.1110 2.0580 4.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1073 -181.9076 -167.8450 5.1593 -12.8352 -0.7990

JOB |

Energies

Energy Value Units
SCF Done: -1993.57643663 Eh
Zero-point correction 0.354710 Eh
Thermal correction to Energy 0.378306 Eh
Thermal correction to Enthalpy 0.379250 Eh
Thermal correction to Gibbs Free Energy 0.296575 Eh
Sum of electronic and zero-point Energies -1993.221727 Eh
Sum of electronic and thermal Energies -1993.198131 Eh
Sum of electronic and thermal Enthalpies -1993.197187 Eh
Sum of electronic and thermal Free Energies -1993.279862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1239 -2.0689 -2.3262 4.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7008 -177.3634 -166.6383 12.1230 12.5515 5.5392

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