GENERAL INFO

Title: 000245326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO3
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: -1033.26321411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4747 3.2210 0.6430 5.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7727 -85.0693 -83.2183 7.2009 2.7814 0.8522

JOB |

Energies

Energy Value Units
SCF Done: -1033.26322954 Eh
Zero-point correction 0.160297 Eh
Thermal correction to Energy 0.172570 Eh
Thermal correction to Enthalpy 0.173514 Eh
Thermal correction to Gibbs Free Energy 0.121511 Eh
Sum of electronic and zero-point Energies -1033.102932 Eh
Sum of electronic and thermal Energies -1033.090660 Eh
Sum of electronic and thermal Enthalpies -1033.089715 Eh
Sum of electronic and thermal Free Energies -1033.141719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9615 2.4878 0.0084 5.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1733 -80.4250 -83.9808 6.8548 -0.0628 0.0061

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