GENERAL INFO

Title: 000073784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -207.078884433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3524 -0.0002 -1.4614 2.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7088 -52.2598 -50.9077 0.0001 0.6130 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -207.078845933 Eh
Zero-point correction 0.128429 Eh
Thermal correction to Energy 0.134890 Eh
Thermal correction to Enthalpy 0.135834 Eh
Thermal correction to Gibbs Free Energy 0.095782 Eh
Sum of electronic and zero-point Energies -206.950417 Eh
Sum of electronic and thermal Energies -206.943956 Eh
Sum of electronic and thermal Enthalpies -206.943012 Eh
Sum of electronic and thermal Free Energies -206.983064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6373 0.0001 0.8461 2.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5423 -52.2607 -50.7597 0.0003 2.1221 0.0002

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