GENERAL INFO

Title: 000181046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 I 1 O 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: -516.532733007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5111 3.6442 -0.7346 4.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9591 -97.8601 -94.6076 7.7079 -2.2043 1.8929

JOB |

Energies

Energy Value Units
SCF Done: -516.532712021 Eh
Zero-point correction 0.278576 Eh
Thermal correction to Energy 0.292322 Eh
Thermal correction to Enthalpy 0.293266 Eh
Thermal correction to Gibbs Free Energy 0.237043 Eh
Sum of electronic and zero-point Energies -516.254136 Eh
Sum of electronic and thermal Energies -516.240390 Eh
Sum of electronic and thermal Enthalpies -516.239446 Eh
Sum of electronic and thermal Free Energies -516.295669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3565 2.9148 -0.6013 4.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2443 -92.7453 -93.9785 -2.9710 0.0955 -0.0290

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