GENERAL INFO

Title: 000020274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -286.776268810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6255 -0.8326 0.0240 2.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5000 -66.9271 -66.6509 -2.5960 0.1306 0.0218

JOB |

Energies

Energy Value Units
SCF Done: -286.776264179 Eh
Zero-point correction 0.204226 Eh
Thermal correction to Energy 0.215483 Eh
Thermal correction to Enthalpy 0.216427 Eh
Thermal correction to Gibbs Free Energy 0.164231 Eh
Sum of electronic and zero-point Energies -286.572038 Eh
Sum of electronic and thermal Energies -286.560781 Eh
Sum of electronic and thermal Enthalpies -286.559837 Eh
Sum of electronic and thermal Free Energies -286.612033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6608 0.7110 -0.0005 2.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9482 -66.6131 -66.6498 -0.1806 0.0000 -0.0010

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