GENERAL INFO

Title: 000013619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 1
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: -1685.17997412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9453 -2.2045 -0.0003 2.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1399 -67.2232 -79.9003 -3.0721 0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1685.18000040 Eh
Zero-point correction 0.073346 Eh
Thermal correction to Energy 0.082786 Eh
Thermal correction to Enthalpy 0.083730 Eh
Thermal correction to Gibbs Free Energy 0.037576 Eh
Sum of electronic and zero-point Energies -1685.106655 Eh
Sum of electronic and thermal Energies -1685.097214 Eh
Sum of electronic and thermal Enthalpies -1685.096270 Eh
Sum of electronic and thermal Free Energies -1685.142425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1026 2.0547 -0.0003 2.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1726 -66.9266 -79.9007 -4.9960 -0.0005 -0.0003

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