GENERAL INFO

Title: 000137528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -730.462188420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9710 0.3627 -0.3004 2.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6709 -50.2591 -53.1429 0.6360 1.2118 1.2318

JOB |

Energies

Energy Value Units
SCF Done: -730.462210629 Eh
Zero-point correction 0.116973 Eh
Thermal correction to Energy 0.123198 Eh
Thermal correction to Enthalpy 0.124142 Eh
Thermal correction to Gibbs Free Energy 0.086266 Eh
Sum of electronic and zero-point Energies -730.345238 Eh
Sum of electronic and thermal Energies -730.339013 Eh
Sum of electronic and thermal Enthalpies -730.338069 Eh
Sum of electronic and thermal Free Energies -730.375944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0087 -0.2071 0.1696 2.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1207 -50.4437 -52.9549 -1.2430 -0.9978 1.2511

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