GENERAL INFO

Title: 000038857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24673
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: -3678.25988499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8148 0.0023 1.4000 1.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8465 -159.9458 -150.4575 -0.0082 -4.9550 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -3678.25988697 Eh
Zero-point correction 0.110301 Eh
Thermal correction to Energy 0.127760 Eh
Thermal correction to Enthalpy 0.128705 Eh
Thermal correction to Gibbs Free Energy 0.062477 Eh
Sum of electronic and zero-point Energies -3678.149586 Eh
Sum of electronic and thermal Energies -3678.132127 Eh
Sum of electronic and thermal Enthalpies -3678.131182 Eh
Sum of electronic and thermal Free Energies -3678.197410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8481 0.0019 -1.3801 1.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3234 -159.9454 -149.9511 0.0063 -4.6531 -0.0115

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