GENERAL INFO

Title: 000007722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -769.802253443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6118 0.0001 1.6711 3.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6034 -54.7435 -63.8824 -0.0003 7.5951 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -769.802269141 Eh
Zero-point correction 0.144366 Eh
Thermal correction to Energy 0.153340 Eh
Thermal correction to Enthalpy 0.154285 Eh
Thermal correction to Gibbs Free Energy 0.108596 Eh
Sum of electronic and zero-point Energies -769.657903 Eh
Sum of electronic and thermal Energies -769.648929 Eh
Sum of electronic and thermal Enthalpies -769.647985 Eh
Sum of electronic and thermal Free Energies -769.693673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7148 -0.0001 1.4981 3.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2338 -54.7433 -62.6004 -0.0002 -6.6981 0.0001

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