GENERAL INFO

Title: 000063098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7
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: -3678.26786025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0555 0.9396 0.0040 2.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3049 -157.8139 -155.4959 -1.0286 -0.0040 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -3678.26786181 Eh
Zero-point correction 0.110084 Eh
Thermal correction to Energy 0.128542 Eh
Thermal correction to Enthalpy 0.129487 Eh
Thermal correction to Gibbs Free Energy 0.059820 Eh
Sum of electronic and zero-point Energies -3678.157778 Eh
Sum of electronic and thermal Energies -3678.139319 Eh
Sum of electronic and thermal Enthalpies -3678.138375 Eh
Sum of electronic and thermal Free Energies -3678.208041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0479 -0.9560 0.0021 2.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4311 -157.6391 -155.4958 -1.3937 0.0031 0.0072

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