GENERAL INFO

Title: 000012513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12716
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: -208.276429470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3939 1.6266 0.2578 2.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3017 -54.3757 -53.8784 -2.6720 0.2342 0.2199

JOB |

Energies

Energy Value Units
SCF Done: -208.276458748 Eh
Zero-point correction 0.148030 Eh
Thermal correction to Energy 0.156521 Eh
Thermal correction to Enthalpy 0.157466 Eh
Thermal correction to Gibbs Free Energy 0.113165 Eh
Sum of electronic and zero-point Energies -208.128429 Eh
Sum of electronic and thermal Energies -208.119937 Eh
Sum of electronic and thermal Enthalpies -208.118993 Eh
Sum of electronic and thermal Free Energies -208.163294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7078 1.0181 0.2670 2.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9620 -52.9557 -53.8674 0.7423 0.6698 0.2408

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