GENERAL INFO

Title: 000016314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -404.528982911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6281 -0.9939 -0.0331 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4629 -86.9961 -85.8294 -4.4412 -0.2037 -0.0435

JOB |

Energies

Energy Value Units
SCF Done: -404.529003270 Eh
Zero-point correction 0.288058 Eh
Thermal correction to Energy 0.303381 Eh
Thermal correction to Enthalpy 0.304325 Eh
Thermal correction to Gibbs Free Energy 0.242002 Eh
Sum of electronic and zero-point Energies -404.240945 Eh
Sum of electronic and thermal Energies -404.225622 Eh
Sum of electronic and thermal Enthalpies -404.224678 Eh
Sum of electronic and thermal Free Energies -404.287001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6643 0.8924 -0.0007 2.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5278 -86.5070 -85.8278 -1.0845 -0.0013 -0.0027

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