GENERAL INFO

Title: 000107370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 O 3
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: -1034.45284097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4690 -2.5542 0.7481 4.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8794 -79.6888 -85.1962 2.3138 -0.6091 -3.5764

JOB |

Energies

Energy Value Units
SCF Done: -1034.45289657 Eh
Zero-point correction 0.184818 Eh
Thermal correction to Energy 0.197944 Eh
Thermal correction to Enthalpy 0.198888 Eh
Thermal correction to Gibbs Free Energy 0.143503 Eh
Sum of electronic and zero-point Energies -1034.268078 Eh
Sum of electronic and thermal Energies -1034.254952 Eh
Sum of electronic and thermal Enthalpies -1034.254008 Eh
Sum of electronic and thermal Free Energies -1034.309394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1554 -3.0258 0.0875 4.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6952 -76.5233 -86.7637 -1.3039 0.2908 1.1946

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