GENERAL INFO

Title: 000055322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -1693.34742744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1181 -0.2241 -1.8696 2.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9761 -96.5029 -90.9233 1.9386 -0.8941 1.0883

JOB |

Energies

Energy Value Units
SCF Done: -1693.34739999 Eh
Zero-point correction 0.214790 Eh
Thermal correction to Energy 0.229150 Eh
Thermal correction to Enthalpy 0.230094 Eh
Thermal correction to Gibbs Free Energy 0.169995 Eh
Sum of electronic and zero-point Energies -1693.132610 Eh
Sum of electronic and thermal Energies -1693.118250 Eh
Sum of electronic and thermal Enthalpies -1693.117306 Eh
Sum of electronic and thermal Free Energies -1693.177405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1116 -0.0993 -1.8844 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9971 -96.5795 -90.4263 2.1790 0.2246 0.7500

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