GENERAL INFO

Title: 000087600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 2
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: -813.953941355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1705 -1.2558 0.1288 2.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9783 -115.2783 -115.6000 -10.1999 1.8679 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -813.953936019 Eh
Zero-point correction 0.416555 Eh
Thermal correction to Energy 0.435956 Eh
Thermal correction to Enthalpy 0.436900 Eh
Thermal correction to Gibbs Free Energy 0.368939 Eh
Sum of electronic and zero-point Energies -813.537381 Eh
Sum of electronic and thermal Energies -813.517980 Eh
Sum of electronic and thermal Enthalpies -813.517036 Eh
Sum of electronic and thermal Free Energies -813.584997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1654 -1.2620 0.1520 2.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9323 -115.4466 -115.5555 -10.2488 2.0984 -0.1114

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