GENERAL INFO

Title: 000271791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171757
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: -1470.72582719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8260 2.4097 -1.2994 3.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6049 -136.2401 -122.1574 -7.1492 2.0124 0.5328

JOB |

Energies

Energy Value Units
SCF Done: -1470.72579110 Eh
Zero-point correction 0.204910 Eh
Thermal correction to Energy 0.220833 Eh
Thermal correction to Enthalpy 0.221777 Eh
Thermal correction to Gibbs Free Energy 0.157203 Eh
Sum of electronic and zero-point Energies -1470.520881 Eh
Sum of electronic and thermal Energies -1470.504958 Eh
Sum of electronic and thermal Enthalpies -1470.504014 Eh
Sum of electronic and thermal Free Energies -1470.568588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0603 -2.9839 -1.5282 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3223 -126.3523 -121.8490 -9.8853 -1.1381 2.1342

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