GENERAL INFO

Title: 000084334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1
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: -1000.52338796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0043 2.6031 -0.0014 2.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2155 -102.0804 -83.8197 12.4868 -0.0064 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -1000.52336854 Eh
Zero-point correction 0.224583 Eh
Thermal correction to Energy 0.236945 Eh
Thermal correction to Enthalpy 0.237890 Eh
Thermal correction to Gibbs Free Energy 0.183203 Eh
Sum of electronic and zero-point Energies -1000.298786 Eh
Sum of electronic and thermal Energies -1000.286423 Eh
Sum of electronic and thermal Enthalpies -1000.285479 Eh
Sum of electronic and thermal Free Energies -1000.340165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2860 -2.4757 0.0002 2.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9450 -98.4490 -83.8202 11.6715 -0.0017 0.0010

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