GENERAL INFO

Title: 000081363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 I 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: -589.152171177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 -2.0457 0.0099 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2080 -51.2740 -52.4034 1.9729 0.0215 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -589.152175515 Eh
Zero-point correction 0.084218 Eh
Thermal correction to Energy 0.090875 Eh
Thermal correction to Enthalpy 0.091819 Eh
Thermal correction to Gibbs Free Energy 0.050625 Eh
Sum of electronic and zero-point Energies -589.067958 Eh
Sum of electronic and thermal Energies -589.061301 Eh
Sum of electronic and thermal Enthalpies -589.060357 Eh
Sum of electronic and thermal Free Energies -589.101551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0673 2.0499 0.0005 2.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1929 -50.5721 -52.4034 4.9241 0.0025 0.0003

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