GENERAL INFO

Title: 000289550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO4
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: -1146.44396846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5586 -3.7422 0.0003 5.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7143 -89.0293 -92.9742 20.7636 -0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1146.44406043 Eh
Zero-point correction 0.171823 Eh
Thermal correction to Energy 0.186051 Eh
Thermal correction to Enthalpy 0.186995 Eh
Thermal correction to Gibbs Free Energy 0.130593 Eh
Sum of electronic and zero-point Energies -1146.272237 Eh
Sum of electronic and thermal Energies -1146.258010 Eh
Sum of electronic and thermal Enthalpies -1146.257066 Eh
Sum of electronic and thermal Free Energies -1146.313467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8644 5.1557 0.0003 5.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1902 -73.9167 -92.9756 14.3899 0.0013 0.0006

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