GENERAL INFO

Title: 000020276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -443.779886905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6543 0.9084 0.0388 2.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8364 -93.5653 -92.2209 -5.5189 -0.3237 -0.0585

JOB |

Energies

Energy Value Units
SCF Done: -443.779903158 Eh
Zero-point correction 0.315912 Eh
Thermal correction to Energy 0.332693 Eh
Thermal correction to Enthalpy 0.333638 Eh
Thermal correction to Gibbs Free Energy 0.267359 Eh
Sum of electronic and zero-point Energies -443.463991 Eh
Sum of electronic and thermal Energies -443.447210 Eh
Sum of electronic and thermal Enthalpies -443.446266 Eh
Sum of electronic and thermal Free Energies -443.512544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6831 0.8200 0.0029 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4709 -93.0916 -92.2178 -2.3329 -0.0052 0.0102

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