GENERAL INFO

Title: 000012337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 I 2
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: -179.851994722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0016 0.0032 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3629 -66.0967 -67.5716 1.0994 -0.0618 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -179.851972845 Eh
Zero-point correction 0.111057 Eh
Thermal correction to Energy 0.119471 Eh
Thermal correction to Enthalpy 0.120415 Eh
Thermal correction to Gibbs Free Energy 0.073066 Eh
Sum of electronic and zero-point Energies -179.740916 Eh
Sum of electronic and thermal Energies -179.732502 Eh
Sum of electronic and thermal Enthalpies -179.731558 Eh
Sum of electronic and thermal Free Energies -179.778907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0016 0.0032 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4269 -66.0328 -67.5713 0.1706 0.0020 -0.0008

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