GENERAL INFO

Title: 000090032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 3 O 4
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: -2257.88352948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5457 1.4518 -0.1780 4.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8084 -136.3827 -153.3765 17.6917 -1.1086 -0.2164

JOB |

Energies

Energy Value Units
SCF Done: -2257.88349788 Eh
Zero-point correction 0.224892 Eh
Thermal correction to Energy 0.245352 Eh
Thermal correction to Enthalpy 0.246297 Eh
Thermal correction to Gibbs Free Energy 0.171995 Eh
Sum of electronic and zero-point Energies -2257.658605 Eh
Sum of electronic and thermal Energies -2257.638145 Eh
Sum of electronic and thermal Enthalpies -2257.637201 Eh
Sum of electronic and thermal Free Energies -2257.711503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5370 -1.4660 0.2616 4.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5015 -136.2859 -153.2332 -18.6361 2.7998 -1.6254

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