GENERAL INFO

Title: 000018085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1919.26081101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0359 2.7457 0.4297 2.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9550 -126.4366 -111.0658 0.1563 -3.3780 -0.7880

JOB |

Energies

Energy Value Units
SCF Done: -1919.26084641 Eh
Zero-point correction 0.205241 Eh
Thermal correction to Energy 0.220713 Eh
Thermal correction to Enthalpy 0.221657 Eh
Thermal correction to Gibbs Free Energy 0.160524 Eh
Sum of electronic and zero-point Energies -1919.055605 Eh
Sum of electronic and thermal Energies -1919.040134 Eh
Sum of electronic and thermal Enthalpies -1919.039189 Eh
Sum of electronic and thermal Free Energies -1919.100322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2772 -2.7010 -0.5952 2.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0305 -123.2415 -111.1135 0.6297 3.4467 -0.9902

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