GENERAL INFO

Title: 000006361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -578.330605290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6132 -0.0002 0.5133 2.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5969 -31.9595 -32.0848 -0.0004 -0.0401 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -578.330606326 Eh
Zero-point correction 0.092922 Eh
Thermal correction to Energy 0.098374 Eh
Thermal correction to Enthalpy 0.099319 Eh
Thermal correction to Gibbs Free Energy 0.064525 Eh
Sum of electronic and zero-point Energies -578.237684 Eh
Sum of electronic and thermal Energies -578.232232 Eh
Sum of electronic and thermal Enthalpies -578.231288 Eh
Sum of electronic and thermal Free Energies -578.266081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6217 0.0000 0.4678 2.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9684 -31.9596 -32.0631 0.0000 0.3137 0.0000

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