GENERAL INFO

Title: 000184871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Cl 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: -2530.85856237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8763 0.0202 0.0000 3.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0651 -156.7064 -142.3202 -0.0219 0.0002 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -2530.85856201 Eh
Zero-point correction 0.218003 Eh
Thermal correction to Energy 0.236703 Eh
Thermal correction to Enthalpy 0.237647 Eh
Thermal correction to Gibbs Free Energy 0.168017 Eh
Sum of electronic and zero-point Energies -2530.640559 Eh
Sum of electronic and thermal Energies -2530.621859 Eh
Sum of electronic and thermal Enthalpies -2530.620915 Eh
Sum of electronic and thermal Free Energies -2530.690545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8763 0.0003 0.0000 3.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1200 -156.7066 -142.3202 0.0002 -0.0002 -0.0066

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