GENERAL INFO

Title: 000237177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl3
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: -1918.08615920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 2.4414 -1.0518 2.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2454 -116.6173 -122.2833 -0.0065 -0.0119 6.7030

JOB |

Energies

Energy Value Units
SCF Done: -1918.08616625 Eh
Zero-point correction 0.183924 Eh
Thermal correction to Energy 0.198088 Eh
Thermal correction to Enthalpy 0.199032 Eh
Thermal correction to Gibbs Free Energy 0.141877 Eh
Sum of electronic and zero-point Energies -1917.902242 Eh
Sum of electronic and thermal Energies -1917.888078 Eh
Sum of electronic and thermal Enthalpies -1917.887134 Eh
Sum of electronic and thermal Free Energies -1917.944290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4668 0.0006 -0.9900 2.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9463 -105.2460 -121.7183 0.0029 -5.9531 0.0030

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