GENERAL INFO

Title: 000007850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 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: -577.099290077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1253 -1.2800 0.0310 2.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3000 -31.9073 -29.7484 2.4958 -0.5826 0.8750

JOB |

Energies

Energy Value Units
SCF Done: -577.099287119 Eh
Zero-point correction 0.070158 Eh
Thermal correction to Energy 0.075061 Eh
Thermal correction to Enthalpy 0.076005 Eh
Thermal correction to Gibbs Free Energy 0.041978 Eh
Sum of electronic and zero-point Energies -577.029129 Eh
Sum of electronic and thermal Energies -577.024226 Eh
Sum of electronic and thermal Enthalpies -577.023282 Eh
Sum of electronic and thermal Free Energies -577.057309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1991 1.1300 0.2075 2.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5615 -31.1753 -30.0430 1.5634 0.8031 -1.0294

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