GENERAL INFO

Title: 000007697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4181
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: -1034.45521485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7952 0.4112 -0.0087 0.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8424 -73.0514 -86.6450 0.4617 2.4626 1.4294

JOB |

Energies

Energy Value Units
SCF Done: -1034.45520119 Eh
Zero-point correction 0.184654 Eh
Thermal correction to Energy 0.197838 Eh
Thermal correction to Enthalpy 0.198782 Eh
Thermal correction to Gibbs Free Energy 0.143323 Eh
Sum of electronic and zero-point Energies -1034.270547 Eh
Sum of electronic and thermal Energies -1034.257363 Eh
Sum of electronic and thermal Enthalpies -1034.256419 Eh
Sum of electronic and thermal Free Energies -1034.311878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7896 -0.4174 -0.0627 0.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2964 -72.9829 -86.6725 1.2517 -1.6836 -0.2755

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