GENERAL INFO

Title: 000114067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -994.045590319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9625 3.3135 -0.1031 3.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4459 -69.5380 -77.8134 3.8048 -0.2330 -0.0918

JOB |

Energies

Energy Value Units
SCF Done: -994.045597533 Eh
Zero-point correction 0.134127 Eh
Thermal correction to Energy 0.144848 Eh
Thermal correction to Enthalpy 0.145792 Eh
Thermal correction to Gibbs Free Energy 0.096707 Eh
Sum of electronic and zero-point Energies -993.911470 Eh
Sum of electronic and thermal Energies -993.900750 Eh
Sum of electronic and thermal Enthalpies -993.899805 Eh
Sum of electronic and thermal Free Energies -993.948890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8299 3.3508 0.0081 3.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3522 -69.5040 -77.8105 -3.0087 -0.0211 0.0103

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