GENERAL INFO

Title: 000290142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl7O
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: -3833.06944341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2102 -0.4822 -2.9868 3.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9028 -174.1065 -170.6830 -2.0116 -4.2236 2.6688

JOB |

Energies

Energy Value Units
SCF Done: -3833.06949969 Eh
Zero-point correction 0.193669 Eh
Thermal correction to Energy 0.215408 Eh
Thermal correction to Enthalpy 0.216352 Eh
Thermal correction to Gibbs Free Energy 0.139842 Eh
Sum of electronic and zero-point Energies -3832.875830 Eh
Sum of electronic and thermal Energies -3832.854091 Eh
Sum of electronic and thermal Enthalpies -3832.853147 Eh
Sum of electronic and thermal Free Energies -3832.929658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1942 1.1960 -2.7797 3.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0693 -172.9080 -171.5040 -2.9412 1.7979 -3.0916

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