GENERAL INFO

Title: 000092625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59866
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: -1033.28323442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9306 -1.4801 -0.5023 2.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0375 -82.9637 -78.3972 16.3703 3.1903 2.0186

JOB |

Energies

Energy Value Units
SCF Done: -1033.28326460 Eh
Zero-point correction 0.161392 Eh
Thermal correction to Energy 0.174468 Eh
Thermal correction to Enthalpy 0.175412 Eh
Thermal correction to Gibbs Free Energy 0.119510 Eh
Sum of electronic and zero-point Energies -1033.121873 Eh
Sum of electronic and thermal Energies -1033.108797 Eh
Sum of electronic and thermal Enthalpies -1033.107852 Eh
Sum of electronic and thermal Free Energies -1033.163754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1481 1.2361 -0.1670 2.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7201 -76.1188 -79.5690 16.1532 1.5520 -2.3989

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