GENERAL INFO

Title: 000176638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 7 O 2
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: -3867.76075912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9550 -1.8785 2.3698 4.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0099 -171.7222 -173.2309 -4.0089 -1.2651 -4.5023

JOB |

Energies

Energy Value Units
SCF Done: -3867.76072255 Eh
Zero-point correction 0.144594 Eh
Thermal correction to Energy 0.167135 Eh
Thermal correction to Enthalpy 0.168079 Eh
Thermal correction to Gibbs Free Energy 0.088248 Eh
Sum of electronic and zero-point Energies -3867.616129 Eh
Sum of electronic and thermal Energies -3867.593588 Eh
Sum of electronic and thermal Enthalpies -3867.592643 Eh
Sum of electronic and thermal Free Energies -3867.672474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0102 2.2441 -1.9424 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4752 -168.4977 -175.0489 2.4878 2.1716 -3.8835

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