GENERAL INFO

Title: 000040739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1033.29920356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2680 -0.9497 0.2438 3.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2130 -91.2300 -83.8486 -10.9717 2.2135 -1.0902

JOB |

Energies

Energy Value Units
SCF Done: -1033.29920056 Eh
Zero-point correction 0.161341 Eh
Thermal correction to Energy 0.174228 Eh
Thermal correction to Enthalpy 0.175172 Eh
Thermal correction to Gibbs Free Energy 0.121041 Eh
Sum of electronic and zero-point Energies -1033.137860 Eh
Sum of electronic and thermal Energies -1033.124972 Eh
Sum of electronic and thermal Enthalpies -1033.124028 Eh
Sum of electronic and thermal Free Energies -1033.178160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2386 2.5637 -0.2426 3.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8366 -73.6141 -83.8434 14.9067 -1.4267 -2.0054

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