GENERAL INFO

Title: 000240300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO3
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: -1032.06422919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3551 1.1003 -0.0222 5.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7679 -90.0580 -79.2424 -1.7283 1.9597 -0.5651

JOB |

Energies

Energy Value Units
SCF Done: -1032.06423099 Eh
Zero-point correction 0.141237 Eh
Thermal correction to Energy 0.151357 Eh
Thermal correction to Enthalpy 0.152301 Eh
Thermal correction to Gibbs Free Energy 0.105262 Eh
Sum of electronic and zero-point Energies -1031.922994 Eh
Sum of electronic and thermal Energies -1031.912874 Eh
Sum of electronic and thermal Enthalpies -1031.911930 Eh
Sum of electronic and thermal Free Energies -1031.958969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9877 -2.2377 -0.0680 5.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4341 -87.3677 -80.0731 2.9141 -1.0019 -3.5249

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