GENERAL INFO

Title: 000017847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1533.87962417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4432 -1.0076 0.0013 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8049 -59.7461 -63.7331 -1.6415 0.0013 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1533.87962572 Eh
Zero-point correction 0.056163 Eh
Thermal correction to Energy 0.064065 Eh
Thermal correction to Enthalpy 0.065010 Eh
Thermal correction to Gibbs Free Energy 0.022328 Eh
Sum of electronic and zero-point Energies -1533.823462 Eh
Sum of electronic and thermal Energies -1533.815560 Eh
Sum of electronic and thermal Enthalpies -1533.814616 Eh
Sum of electronic and thermal Free Energies -1533.857298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1400 1.3410 -0.0001 1.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9924 -58.2515 -63.7327 2.5830 0.0003 0.0002

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