GENERAL INFO

Title: 000244014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20
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: -658.892242595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -0.3610 0.0115 0.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0645 -93.8826 -104.0642 -0.3473 -7.4128 -0.4636

JOB |

Energies

Energy Value Units
SCF Done: -658.892245742 Eh
Zero-point correction 0.316924 Eh
Thermal correction to Energy 0.333118 Eh
Thermal correction to Enthalpy 0.334062 Eh
Thermal correction to Gibbs Free Energy 0.271388 Eh
Sum of electronic and zero-point Energies -658.575322 Eh
Sum of electronic and thermal Energies -658.559128 Eh
Sum of electronic and thermal Enthalpies -658.558184 Eh
Sum of electronic and thermal Free Energies -658.620858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.3611 0.0038 0.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1585 -93.9204 -104.9904 0.0706 -7.1756 0.0816

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