GENERAL INFO

Title: 000010559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -169.025506669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5713 1.0533 0.1845 2.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9888 -47.3163 -47.4947 1.4784 -0.3325 0.2627

JOB |

Energies

Energy Value Units
SCF Done: -169.025451344 Eh
Zero-point correction 0.120129 Eh
Thermal correction to Energy 0.127220 Eh
Thermal correction to Enthalpy 0.128164 Eh
Thermal correction to Gibbs Free Energy 0.087583 Eh
Sum of electronic and zero-point Energies -168.905322 Eh
Sum of electronic and thermal Energies -168.898231 Eh
Sum of electronic and thermal Enthalpies -168.897287 Eh
Sum of electronic and thermal Free Energies -168.937868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7382 0.4596 0.2169 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6538 -46.7631 -47.4788 -0.3280 -0.6128 0.2209

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