GENERAL INFO

Title: 000230414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13I
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: -285.587122504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5451 -0.9419 0.5090 2.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0627 -64.2996 -65.1596 1.1056 -0.9538 -0.5564

JOB |

Energies

Energy Value Units
SCF Done: -285.586987638 Eh
Zero-point correction 0.185083 Eh
Thermal correction to Energy 0.193706 Eh
Thermal correction to Enthalpy 0.194650 Eh
Thermal correction to Gibbs Free Energy 0.149723 Eh
Sum of electronic and zero-point Energies -285.401905 Eh
Sum of electronic and thermal Energies -285.393282 Eh
Sum of electronic and thermal Enthalpies -285.392338 Eh
Sum of electronic and thermal Free Energies -285.437265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 0.7921 0.3259 2.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2613 -64.0921 -65.0807 -0.9365 -0.3595 0.6778

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