GENERAL INFO

Title: 000170249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 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: -807.833412078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5823 1.2551 -1.7145 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7528 -60.4509 -70.7118 -4.0465 6.8571 3.8940

JOB |

Energies

Energy Value Units
SCF Done: -807.833400566 Eh
Zero-point correction 0.149875 Eh
Thermal correction to Energy 0.159364 Eh
Thermal correction to Enthalpy 0.160308 Eh
Thermal correction to Gibbs Free Energy 0.113498 Eh
Sum of electronic and zero-point Energies -807.683526 Eh
Sum of electronic and thermal Energies -807.674036 Eh
Sum of electronic and thermal Enthalpies -807.673092 Eh
Sum of electronic and thermal Free Energies -807.719903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8639 1.0970 1.5299 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2311 -59.3915 -69.0882 2.9605 6.5409 -2.8485

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