GENERAL INFO

Title: 000271793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2I
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: -1470.72531038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2588 -3.6518 -2.2403 4.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1361 -132.3778 -128.1775 2.0489 -0.0260 2.3810

JOB |

Energies

Energy Value Units
SCF Done: -1470.72526530 Eh
Zero-point correction 0.205061 Eh
Thermal correction to Energy 0.220893 Eh
Thermal correction to Enthalpy 0.221837 Eh
Thermal correction to Gibbs Free Energy 0.158098 Eh
Sum of electronic and zero-point Energies -1470.520204 Eh
Sum of electronic and thermal Energies -1470.504372 Eh
Sum of electronic and thermal Enthalpies -1470.503428 Eh
Sum of electronic and thermal Free Energies -1470.567168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8696 2.0995 -3.2424 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3014 -119.6437 -125.6361 7.4074 4.0273 -2.3509

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