GENERAL INFO

Title: 000074126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42648
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: -807.833903483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9810 0.3100 -1.8586 2.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9003 -58.2946 -71.2908 1.0883 -8.3934 1.1424

JOB |

Energies

Energy Value Units
SCF Done: -807.833885243 Eh
Zero-point correction 0.149847 Eh
Thermal correction to Energy 0.159353 Eh
Thermal correction to Enthalpy 0.160297 Eh
Thermal correction to Gibbs Free Energy 0.113562 Eh
Sum of electronic and zero-point Energies -807.684038 Eh
Sum of electronic and thermal Energies -807.674532 Eh
Sum of electronic and thermal Enthalpies -807.673588 Eh
Sum of electronic and thermal Free Energies -807.720323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 0.3858 1.7314 2.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8093 -58.3887 -69.8623 -1.2395 -7.3463 -1.5369

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