GENERAL INFO

Title: 000086358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53660
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: -2378.66378880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3114 -0.2149 -0.6086 0.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7592 -129.5879 -132.1483 -2.7808 -1.0263 4.6394

JOB |

Energies

Energy Value Units
SCF Done: -2378.66384922 Eh
Zero-point correction 0.194927 Eh
Thermal correction to Energy 0.212329 Eh
Thermal correction to Enthalpy 0.213273 Eh
Thermal correction to Gibbs Free Energy 0.146574 Eh
Sum of electronic and zero-point Energies -2378.468922 Eh
Sum of electronic and thermal Energies -2378.451520 Eh
Sum of electronic and thermal Enthalpies -2378.450576 Eh
Sum of electronic and thermal Free Energies -2378.517275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3178 -0.4973 -0.4068 0.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6499 -126.2218 -135.4772 -3.1667 0.5195 1.0389

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