GENERAL INFO

Title: 000075808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 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: -922.248042399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4931 1.5941 -0.3953 5.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1307 -72.6909 -78.5361 3.1499 -0.1321 -2.4958

JOB |

Energies

Energy Value Units
SCF Done: -922.248067566 Eh
Zero-point correction 0.180718 Eh
Thermal correction to Energy 0.193126 Eh
Thermal correction to Enthalpy 0.194070 Eh
Thermal correction to Gibbs Free Energy 0.139969 Eh
Sum of electronic and zero-point Energies -922.067350 Eh
Sum of electronic and thermal Energies -922.054941 Eh
Sum of electronic and thermal Enthalpies -922.053997 Eh
Sum of electronic and thermal Free Energies -922.108099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1621 -2.4934 0.0688 5.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7846 -73.0967 -79.4009 4.1897 0.3590 0.0278

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