GENERAL INFO

Title: 000018086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 3 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: -2068.55929521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2046 -1.3429 2.5648 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4076 -134.1728 -126.0783 -11.5192 -6.6713 -4.7917

JOB |

Energies

Energy Value Units
SCF Done: -2068.55928340 Eh
Zero-point correction 0.203713 Eh
Thermal correction to Energy 0.222596 Eh
Thermal correction to Enthalpy 0.223540 Eh
Thermal correction to Gibbs Free Energy 0.150142 Eh
Sum of electronic and zero-point Energies -2068.355571 Eh
Sum of electronic and thermal Energies -2068.336688 Eh
Sum of electronic and thermal Enthalpies -2068.335744 Eh
Sum of electronic and thermal Free Energies -2068.409141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2418 0.4508 2.8172 4.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4960 -134.6627 -121.7499 -13.9049 5.1592 1.8079

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