GENERAL INFO

Title: 000011677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 7
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: -3334.54997960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3265 -0.0478 0.8593 0.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2765 -106.1077 -103.0783 -0.0676 -1.2071 0.3834

JOB |

Energies

Energy Value Units
SCF Done: -3334.54997206 Eh
Zero-point correction 0.035492 Eh
Thermal correction to Energy 0.047543 Eh
Thermal correction to Enthalpy 0.048487 Eh
Thermal correction to Gibbs Free Energy -0.004527 Eh
Sum of electronic and zero-point Energies -3334.514480 Eh
Sum of electronic and thermal Energies -3334.502429 Eh
Sum of electronic and thermal Enthalpies -3334.501485 Eh
Sum of electronic and thermal Free Energies -3334.554499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3182 0.0468 -0.8625 0.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2577 -106.1114 -103.0488 0.0873 1.2728 0.3786

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