GENERAL INFO

Title: 000084664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1918.05895372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9490 -2.0558 -1.1213 3.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4420 -121.2523 -116.8509 -7.9578 1.9504 -3.0322

JOB |

Energies

Energy Value Units
SCF Done: -1918.05899053 Eh
Zero-point correction 0.182281 Eh
Thermal correction to Energy 0.197505 Eh
Thermal correction to Enthalpy 0.198449 Eh
Thermal correction to Gibbs Free Energy 0.137071 Eh
Sum of electronic and zero-point Energies -1917.876710 Eh
Sum of electronic and thermal Energies -1917.861486 Eh
Sum of electronic and thermal Enthalpies -1917.860541 Eh
Sum of electronic and thermal Free Energies -1917.921920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2370 -2.5526 -1.6315 3.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0304 -115.7738 -117.3346 -9.5474 0.9969 -1.3902

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