GENERAL INFO

Title: 000266738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO2
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: -956.956159408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2917 2.5976 -0.6520 2.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0199 -68.0510 -76.3810 11.4859 -1.8237 0.9636

JOB |

Energies

Energy Value Units
SCF Done: -956.956152634 Eh
Zero-point correction 0.137450 Eh
Thermal correction to Energy 0.147228 Eh
Thermal correction to Enthalpy 0.148172 Eh
Thermal correction to Gibbs Free Energy 0.101631 Eh
Sum of electronic and zero-point Energies -956.818703 Eh
Sum of electronic and thermal Energies -956.808925 Eh
Sum of electronic and thermal Enthalpies -956.807981 Eh
Sum of electronic and thermal Free Energies -956.854522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3767 -2.5585 0.6321 2.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7680 -67.6932 -76.3712 -11.6323 1.9551 0.9764

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