GENERAL INFO

Title: 000298137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2O7
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: -2218.95958962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6746 -2.8161 1.0530 6.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1950 -166.7742 -182.9270 -8.2520 3.2635 3.9888

JOB |

Energies

Energy Value Units
SCF Done: -2218.95945591 Eh
Zero-point correction 0.360721 Eh
Thermal correction to Energy 0.392127 Eh
Thermal correction to Enthalpy 0.393071 Eh
Thermal correction to Gibbs Free Energy 0.296592 Eh
Sum of electronic and zero-point Energies -2218.598734 Eh
Sum of electronic and thermal Energies -2218.567329 Eh
Sum of electronic and thermal Enthalpies -2218.566385 Eh
Sum of electronic and thermal Free Energies -2218.662864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6958 -2.6863 -1.2597 6.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9884 -179.0646 -170.8208 -7.4705 -3.2634 7.9073

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