GENERAL INFO

Title: 000037622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25383
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: -1495.85143505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8659 -0.0012 -2.6946 3.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0464 -58.9862 -52.6215 0.0009 1.5344 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1495.85146974 Eh
Zero-point correction 0.051463 Eh
Thermal correction to Energy 0.058363 Eh
Thermal correction to Enthalpy 0.059308 Eh
Thermal correction to Gibbs Free Energy 0.018722 Eh
Sum of electronic and zero-point Energies -1495.800007 Eh
Sum of electronic and thermal Energies -1495.793106 Eh
Sum of electronic and thermal Enthalpies -1495.792162 Eh
Sum of electronic and thermal Free Energies -1495.832748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2860 0.0001 3.0146 3.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0325 -58.9861 -50.5134 -0.0001 1.8865 0.0000

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