GENERAL INFO

Title: 000020656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13703
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: -663.672858962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1520 -0.3099 0.0703 0.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8524 -103.8637 -103.0353 1.7873 0.0535 -1.1963

JOB |

Energies

Energy Value Units
SCF Done: -663.672855719 Eh
Zero-point correction 0.404587 Eh
Thermal correction to Energy 0.424625 Eh
Thermal correction to Enthalpy 0.425569 Eh
Thermal correction to Gibbs Free Energy 0.352470 Eh
Sum of electronic and zero-point Energies -663.268268 Eh
Sum of electronic and thermal Energies -663.248231 Eh
Sum of electronic and thermal Enthalpies -663.247286 Eh
Sum of electronic and thermal Free Energies -663.320386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1505 -0.3067 -0.0842 0.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9571 -103.9905 -102.9090 -1.6236 -0.2328 1.1093

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