GENERAL INFO

Title: 000046366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Cl 6 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: -3751.37270655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7150 -2.0217 0.6852 2.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1884 -190.9227 -200.1713 -5.6512 5.2418 0.5540

JOB |

Energies

Energy Value Units
SCF Done: -3751.37274042 Eh
Zero-point correction 0.235584 Eh
Thermal correction to Energy 0.262985 Eh
Thermal correction to Enthalpy 0.263929 Eh
Thermal correction to Gibbs Free Energy 0.169786 Eh
Sum of electronic and zero-point Energies -3751.137157 Eh
Sum of electronic and thermal Energies -3751.109755 Eh
Sum of electronic and thermal Enthalpies -3751.108811 Eh
Sum of electronic and thermal Free Energies -3751.202954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7471 2.0492 0.5559 2.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9107 -189.7058 -200.2514 -6.6021 -5.1903 -1.1150

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