GENERAL INFO

Title: 000081879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52648
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: -577.084832279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1536 0.0004 0.6377 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0871 -31.4785 -29.4405 0.0007 -0.5960 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -577.084830616 Eh
Zero-point correction 0.070936 Eh
Thermal correction to Energy 0.075221 Eh
Thermal correction to Enthalpy 0.076165 Eh
Thermal correction to Gibbs Free Energy 0.043740 Eh
Sum of electronic and zero-point Energies -577.013894 Eh
Sum of electronic and thermal Energies -577.009610 Eh
Sum of electronic and thermal Enthalpies -577.008666 Eh
Sum of electronic and thermal Free Energies -577.041091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1904 0.0000 0.4972 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2835 -31.4785 -29.5040 0.0000 -1.1565 0.0000

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