GENERAL INFO

Title: 000034467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -3524.81321082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 0.0001 -1.2403 1.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8091 -134.4491 -131.3453 0.0001 2.4166 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -3524.81321081 Eh
Zero-point correction 0.064122 Eh
Thermal correction to Energy 0.079818 Eh
Thermal correction to Enthalpy 0.080762 Eh
Thermal correction to Gibbs Free Energy 0.017651 Eh
Sum of electronic and zero-point Energies -3524.749089 Eh
Sum of electronic and thermal Energies -3524.733393 Eh
Sum of electronic and thermal Enthalpies -3524.732449 Eh
Sum of electronic and thermal Free Energies -3524.795560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9502 0.0002 -1.2246 1.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8532 -134.4490 -131.1603 -0.0008 2.2270 -0.0004

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