GENERAL INFO

Title: 000145057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -438.993739774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6057 0.0673 -0.5927 2.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1087 -81.8365 -92.0308 0.2387 0.2795 0.1538

JOB |

Energies

Energy Value Units
SCF Done: -438.993864395 Eh
Zero-point correction 0.227358 Eh
Thermal correction to Energy 0.240652 Eh
Thermal correction to Enthalpy 0.241596 Eh
Thermal correction to Gibbs Free Energy 0.183761 Eh
Sum of electronic and zero-point Energies -438.766507 Eh
Sum of electronic and thermal Energies -438.753212 Eh
Sum of electronic and thermal Enthalpies -438.752268 Eh
Sum of electronic and thermal Free Energies -438.810103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6478 0.1952 0.3095 2.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3586 -83.7102 -90.0848 0.7346 1.5956 -3.9409

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