GENERAL INFO

Title: 000012335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -208.274393000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5804 0.7292 -0.0237 2.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6091 -53.6639 -53.8773 1.0832 -0.0804 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -208.274368870 Eh
Zero-point correction 0.148348 Eh
Thermal correction to Energy 0.156822 Eh
Thermal correction to Enthalpy 0.157766 Eh
Thermal correction to Gibbs Free Energy 0.112898 Eh
Sum of electronic and zero-point Energies -208.126021 Eh
Sum of electronic and thermal Energies -208.117547 Eh
Sum of electronic and thermal Enthalpies -208.116603 Eh
Sum of electronic and thermal Free Energies -208.161471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6135 0.5996 0.0016 2.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5204 -53.5050 -53.8766 0.6349 0.0042 0.0042

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