GENERAL INFO

Title: 000024427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -575.840108481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6762 0.0003 0.0000 1.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5276 -30.7844 -30.7845 0.0000 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.840105564 Eh
Zero-point correction 0.046579 Eh
Thermal correction to Energy 0.051645 Eh
Thermal correction to Enthalpy 0.052589 Eh
Thermal correction to Gibbs Free Energy 0.019162 Eh
Sum of electronic and zero-point Energies -575.793526 Eh
Sum of electronic and thermal Energies -575.788461 Eh
Sum of electronic and thermal Enthalpies -575.787517 Eh
Sum of electronic and thermal Free Energies -575.820944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 0.4669 1.6028 1.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7223 -30.1772 -23.6395 -0.1943 -0.6666 2.0829

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