GENERAL INFO

Title: 000256985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClO3
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: -1147.46084265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1678 -1.6462 1.4872 2.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2180 -109.8246 -100.1554 -12.9286 4.2293 -7.4071

JOB |

Energies

Energy Value Units
SCF Done: -1147.46084359 Eh
Zero-point correction 0.178036 Eh
Thermal correction to Energy 0.192511 Eh
Thermal correction to Enthalpy 0.193455 Eh
Thermal correction to Gibbs Free Energy 0.134350 Eh
Sum of electronic and zero-point Energies -1147.282808 Eh
Sum of electronic and thermal Energies -1147.268333 Eh
Sum of electronic and thermal Enthalpies -1147.267389 Eh
Sum of electronic and thermal Free Energies -1147.326493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1950 -1.4657 1.6459 2.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2144 -111.0656 -99.1011 -13.9597 5.4256 -4.6956

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