GENERAL INFO

Title: 000219912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21IO2
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: -592.876891801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 0.7630 -1.9102 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1654 -104.0700 -106.2560 3.6972 -5.8848 -1.9067

JOB |

Energies

Energy Value Units
SCF Done: -592.876692958 Eh
Zero-point correction 0.301445 Eh
Thermal correction to Energy 0.319777 Eh
Thermal correction to Enthalpy 0.320721 Eh
Thermal correction to Gibbs Free Energy 0.248508 Eh
Sum of electronic and zero-point Energies -592.575248 Eh
Sum of electronic and thermal Energies -592.556916 Eh
Sum of electronic and thermal Enthalpies -592.555972 Eh
Sum of electronic and thermal Free Energies -592.628185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1095 1.0818 -1.6134 2.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2972 -99.1328 -107.3287 3.1105 -1.8642 -3.0152

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