GENERAL INFO

Title: 000086359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -2378.66396795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7170 -2.1337 0.3404 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5950 -133.9298 -132.8592 1.7968 -2.9400 -3.9746

JOB |

Energies

Energy Value Units
SCF Done: -2378.66399776 Eh
Zero-point correction 0.194951 Eh
Thermal correction to Energy 0.212337 Eh
Thermal correction to Enthalpy 0.213281 Eh
Thermal correction to Gibbs Free Energy 0.146638 Eh
Sum of electronic and zero-point Energies -2378.469047 Eh
Sum of electronic and thermal Energies -2378.451661 Eh
Sum of electronic and thermal Enthalpies -2378.450717 Eh
Sum of electronic and thermal Free Energies -2378.517360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4954 2.2081 -0.2466 2.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2063 -132.3417 -133.0892 -1.9105 2.4146 -4.2685

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