GENERAL INFO

Title: 000020282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -483.030790365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6443 1.0151 0.0130 2.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8116 -100.3172 -98.6110 5.8625 0.0935 -0.0216

JOB |

Energies

Energy Value Units
SCF Done: -483.030803717 Eh
Zero-point correction 0.343894 Eh
Thermal correction to Energy 0.362037 Eh
Thermal correction to Enthalpy 0.362981 Eh
Thermal correction to Gibbs Free Energy 0.293353 Eh
Sum of electronic and zero-point Energies -482.686910 Eh
Sum of electronic and thermal Energies -482.668767 Eh
Sum of electronic and thermal Enthalpies -482.667823 Eh
Sum of electronic and thermal Free Energies -482.737451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6762 0.9278 -0.0005 2.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1510 -99.7760 -98.6108 -2.2189 0.0013 -0.0010

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