GENERAL INFO

Title: 000239141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl4O4
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: -2907.52908655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2028 -7.2389 -1.6476 7.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4302 -218.4635 -183.0417 -25.6405 -8.5070 9.6250

JOB |

Energies

Energy Value Units
SCF Done: -2907.52908809 Eh
Zero-point correction 0.243493 Eh
Thermal correction to Energy 0.269124 Eh
Thermal correction to Enthalpy 0.270068 Eh
Thermal correction to Gibbs Free Energy 0.185209 Eh
Sum of electronic and zero-point Energies -2907.285595 Eh
Sum of electronic and thermal Energies -2907.259964 Eh
Sum of electronic and thermal Enthalpies -2907.259020 Eh
Sum of electronic and thermal Free Energies -2907.343880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2022 -7.4484 1.0221 7.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0282 -200.8506 -192.2123 -37.1758 5.7032 13.3304

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