GENERAL INFO

Title: 000007286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 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: -1495.85448569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2229 -2.1231 -1.7536 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2346 -52.9623 -55.7677 -0.3474 3.3036 1.1038

JOB |

Energies

Energy Value Units
SCF Done: -1495.85448859 Eh
Zero-point correction 0.052005 Eh
Thermal correction to Energy 0.058940 Eh
Thermal correction to Enthalpy 0.059884 Eh
Thermal correction to Gibbs Free Energy 0.018838 Eh
Sum of electronic and zero-point Energies -1495.802483 Eh
Sum of electronic and thermal Energies -1495.795549 Eh
Sum of electronic and thermal Enthalpies -1495.794605 Eh
Sum of electronic and thermal Free Energies -1495.835650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2016 -1.6663 2.1944 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5012 -53.1554 -54.3933 0.7445 3.0790 -1.9009

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