GENERAL INFO

Title: 000023194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28
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: -663.673096830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5659 0.0663 -0.0289 0.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8277 -103.8962 -107.8580 -1.7016 2.4740 3.9468

JOB |

Energies

Energy Value Units
SCF Done: -663.673105009 Eh
Zero-point correction 0.405028 Eh
Thermal correction to Energy 0.425049 Eh
Thermal correction to Enthalpy 0.425993 Eh
Thermal correction to Gibbs Free Energy 0.351870 Eh
Sum of electronic and zero-point Energies -663.268077 Eh
Sum of electronic and thermal Energies -663.248056 Eh
Sum of electronic and thermal Enthalpies -663.247112 Eh
Sum of electronic and thermal Free Energies -663.321235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5658 -0.0642 -0.0351 0.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2531 -103.2343 -108.5139 -1.4425 -2.5974 -3.5355

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