GENERAL INFO

Title: 000006362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -129.775066547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6474 0.0008 0.3353 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5449 -40.7768 -40.9569 0.0006 -0.6522 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -129.775056975 Eh
Zero-point correction 0.092063 Eh
Thermal correction to Energy 0.097728 Eh
Thermal correction to Enthalpy 0.098672 Eh
Thermal correction to Gibbs Free Energy 0.061766 Eh
Sum of electronic and zero-point Energies -129.682994 Eh
Sum of electronic and thermal Energies -129.677329 Eh
Sum of electronic and thermal Enthalpies -129.676385 Eh
Sum of electronic and thermal Free Energies -129.713291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 0.0000 0.3033 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6673 -40.7768 -40.9531 0.0000 1.0938 0.0000

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