GENERAL INFO

Title: 000018505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1497.08647335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0923 -1.5951 -0.9785 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2507 -57.0894 -53.7092 0.6492 -1.7635 -0.6656

JOB |

Energies

Energy Value Units
SCF Done: -1497.08645938 Eh
Zero-point correction 0.074529 Eh
Thermal correction to Energy 0.081994 Eh
Thermal correction to Enthalpy 0.082938 Eh
Thermal correction to Gibbs Free Energy 0.041744 Eh
Sum of electronic and zero-point Energies -1497.011930 Eh
Sum of electronic and thermal Energies -1497.004466 Eh
Sum of electronic and thermal Enthalpies -1497.003521 Eh
Sum of electronic and thermal Free Energies -1497.044716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1017 -1.5982 0.9721 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5236 -56.8203 -53.2758 -0.1833 -0.9163 0.5165

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