GENERAL INFO

Title: 000177866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 9 O 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: -4672.12259624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2041 0.4544 -1.2521 1.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8583 -186.1905 -185.5419 -1.9486 2.9562 -2.2692

JOB |

Energies

Energy Value Units
SCF Done: -4672.12261349 Eh
Zero-point correction 0.094433 Eh
Thermal correction to Energy 0.116536 Eh
Thermal correction to Enthalpy 0.117480 Eh
Thermal correction to Gibbs Free Energy 0.039267 Eh
Sum of electronic and zero-point Energies -4672.028181 Eh
Sum of electronic and thermal Energies -4672.006077 Eh
Sum of electronic and thermal Enthalpies -4672.005133 Eh
Sum of electronic and thermal Free Energies -4672.083346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1761 0.1092 1.3313 1.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9556 -187.8129 -183.7321 0.5498 -3.4809 -1.2600

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