GENERAL INFO

Title: 000006663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24
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: -623.238868218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2518 -0.2704 -0.1078 0.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0980 -95.7579 -102.9654 0.0882 0.7553 -0.3071

JOB |

Energies

Energy Value Units
SCF Done: -623.238879999 Eh
Zero-point correction 0.354979 Eh
Thermal correction to Energy 0.371932 Eh
Thermal correction to Enthalpy 0.372876 Eh
Thermal correction to Gibbs Free Energy 0.311792 Eh
Sum of electronic and zero-point Energies -622.883901 Eh
Sum of electronic and thermal Energies -622.866948 Eh
Sum of electronic and thermal Enthalpies -622.866004 Eh
Sum of electronic and thermal Free Energies -622.927088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2403 0.2780 0.1134 0.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1406 -95.7661 -102.9527 -0.1241 -0.8704 -0.2191

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