GENERAL INFO

Title: 000006340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -90.5210270172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2278 -0.6407 0.0000 2.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7683 -34.0239 -34.7785 0.9772 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -90.5210024481 Eh
Zero-point correction 0.064495 Eh
Thermal correction to Energy 0.068767 Eh
Thermal correction to Enthalpy 0.069712 Eh
Thermal correction to Gibbs Free Energy 0.036190 Eh
Sum of electronic and zero-point Energies -90.456508 Eh
Sum of electronic and thermal Energies -90.452235 Eh
Sum of electronic and thermal Enthalpies -90.451291 Eh
Sum of electronic and thermal Free Energies -90.484813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2572 0.5284 0.0000 2.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7871 -34.0551 -34.7785 -1.7284 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License