GENERAL INFO

Title: 000015879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 2
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: -918.903462699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 -0.3228 0.3052 1.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6372 -72.2659 -68.5775 10.2705 2.1004 -0.1954

JOB |

Energies

Energy Value Units
SCF Done: -918.903464540 Eh
Zero-point correction 0.130504 Eh
Thermal correction to Energy 0.140612 Eh
Thermal correction to Enthalpy 0.141556 Eh
Thermal correction to Gibbs Free Energy 0.091997 Eh
Sum of electronic and zero-point Energies -918.772960 Eh
Sum of electronic and thermal Energies -918.762853 Eh
Sum of electronic and thermal Enthalpies -918.761909 Eh
Sum of electronic and thermal Free Energies -918.811467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0935 0.0016 0.3376 1.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0881 -67.2205 -68.6741 9.7814 -0.1648 -0.2743

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