GENERAL INFO

Title: 000178808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 3
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: -1916.89647824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0914 -1.1990 0.0000 4.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4695 -108.9911 -123.2628 -1.1377 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1916.89647926 Eh
Zero-point correction 0.162161 Eh
Thermal correction to Energy 0.175696 Eh
Thermal correction to Enthalpy 0.176641 Eh
Thermal correction to Gibbs Free Energy 0.121009 Eh
Sum of electronic and zero-point Energies -1916.734318 Eh
Sum of electronic and thermal Energies -1916.720783 Eh
Sum of electronic and thermal Enthalpies -1916.719839 Eh
Sum of electronic and thermal Free Energies -1916.775470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0961 -1.1827 0.0000 4.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4988 -108.6606 -123.2628 0.3124 -0.0002 0.0003

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