GENERAL INFO

Title: 000141479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73327
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: -208.273976704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5263 -0.6458 -0.5307 2.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7658 -55.0727 -53.6411 -1.9639 -0.0430 -0.6584

JOB |

Energies

Energy Value Units
SCF Done: -208.273993685 Eh
Zero-point correction 0.148055 Eh
Thermal correction to Energy 0.156432 Eh
Thermal correction to Enthalpy 0.157376 Eh
Thermal correction to Gibbs Free Energy 0.113243 Eh
Sum of electronic and zero-point Energies -208.125938 Eh
Sum of electronic and thermal Energies -208.117562 Eh
Sum of electronic and thermal Enthalpies -208.116618 Eh
Sum of electronic and thermal Free Energies -208.160750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6339 0.0825 0.3710 2.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1328 -54.4301 -53.5541 0.4703 -0.8292 -0.4732

Report data Creative Commons License
This HTML file Creative Commons License