GENERAL INFO

Title: 000284299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20
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: -582.759366596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6899 -0.1260 -0.4671 0.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0704 -90.7120 -90.1786 -0.2539 1.3353 3.6676

JOB |

Energies

Energy Value Units
SCF Done: -582.759392918 Eh
Zero-point correction 0.307063 Eh
Thermal correction to Energy 0.321200 Eh
Thermal correction to Enthalpy 0.322144 Eh
Thermal correction to Gibbs Free Energy 0.266530 Eh
Sum of electronic and zero-point Energies -582.452330 Eh
Sum of electronic and thermal Energies -582.438193 Eh
Sum of electronic and thermal Enthalpies -582.437249 Eh
Sum of electronic and thermal Free Energies -582.492863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6750 0.4465 0.2314 0.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1828 -86.8263 -94.1364 -0.8612 -1.0099 -0.0690

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