GENERAL INFO

Title: 000094375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -781.527960909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6097 2.9669 1.4654 3.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0682 -131.0972 -143.5861 -8.4893 -4.5358 -5.7011

JOB |

Energies

Energy Value Units
SCF Done: -781.527892743 Eh
Zero-point correction 0.283274 Eh
Thermal correction to Energy 0.299939 Eh
Thermal correction to Enthalpy 0.300883 Eh
Thermal correction to Gibbs Free Energy 0.237439 Eh
Sum of electronic and zero-point Energies -781.244618 Eh
Sum of electronic and thermal Energies -781.227954 Eh
Sum of electronic and thermal Enthalpies -781.227010 Eh
Sum of electronic and thermal Free Energies -781.290454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0422 1.8297 0.9711 3.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0620 -120.1383 -141.2740 -5.6649 -5.5718 -3.3295

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