GENERAL INFO

Title: 000017124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11939
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: -918.903038610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5949 1.5111 1.3453 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7219 -68.1818 -75.7254 -0.5000 1.9067 3.2465

JOB |

Energies

Energy Value Units
SCF Done: -918.903056394 Eh
Zero-point correction 0.130344 Eh
Thermal correction to Energy 0.140410 Eh
Thermal correction to Enthalpy 0.141354 Eh
Thermal correction to Gibbs Free Energy 0.092764 Eh
Sum of electronic and zero-point Energies -918.772712 Eh
Sum of electronic and thermal Energies -918.762646 Eh
Sum of electronic and thermal Enthalpies -918.761702 Eh
Sum of electronic and thermal Free Energies -918.810292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 -1.5341 -1.2742 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5060 -67.1188 -76.0657 0.0296 -1.4109 3.2846

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