GENERAL INFO

Title: 000112467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 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: -3410.65734004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 0.4850 1.1419 1.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0249 -116.8898 -116.9544 -0.6059 0.8466 1.9876

JOB |

Energies

Energy Value Units
SCF Done: -3410.65729543 Eh
Zero-point correction 0.047764 Eh
Thermal correction to Energy 0.060934 Eh
Thermal correction to Enthalpy 0.061878 Eh
Thermal correction to Gibbs Free Energy 0.006248 Eh
Sum of electronic and zero-point Energies -3410.609531 Eh
Sum of electronic and thermal Energies -3410.596362 Eh
Sum of electronic and thermal Enthalpies -3410.595418 Eh
Sum of electronic and thermal Free Energies -3410.651047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0538 -0.4218 1.1738 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8794 -117.1547 -116.5696 -0.6025 -0.8916 -2.0437

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