GENERAL INFO

Title: 000074549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42071
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: -208.275821364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2412 -1.6850 -0.5208 2.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7599 -56.0775 -53.6928 -3.0607 0.1244 0.2944

JOB |

Energies

Energy Value Units
SCF Done: -208.275774372 Eh
Zero-point correction 0.148333 Eh
Thermal correction to Energy 0.156662 Eh
Thermal correction to Enthalpy 0.157606 Eh
Thermal correction to Gibbs Free Energy 0.114040 Eh
Sum of electronic and zero-point Energies -208.127441 Eh
Sum of electronic and thermal Energies -208.119112 Eh
Sum of electronic and thermal Enthalpies -208.118168 Eh
Sum of electronic and thermal Free Energies -208.161734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8148 0.0698 0.4545 2.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1328 -53.0637 -53.6769 0.7772 -1.0197 0.2442

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