GENERAL INFO

Title: 000233960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO3
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: -1033.25899542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9337 0.5762 -1.1656 2.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0465 -76.8307 -84.4340 -10.0724 3.8218 0.5138

JOB |

Energies

Energy Value Units
SCF Done: -1033.25900973 Eh
Zero-point correction 0.163963 Eh
Thermal correction to Energy 0.175510 Eh
Thermal correction to Enthalpy 0.176454 Eh
Thermal correction to Gibbs Free Energy 0.125843 Eh
Sum of electronic and zero-point Energies -1033.095047 Eh
Sum of electronic and thermal Energies -1033.083500 Eh
Sum of electronic and thermal Enthalpies -1033.082556 Eh
Sum of electronic and thermal Free Energies -1033.133167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9417 0.6120 1.1337 2.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1062 -76.6239 -84.5092 10.0408 4.1834 -0.6953

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