GENERAL INFO

Title: 000076863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -812.784808699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0318 1.3353 0.1443 1.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0149 -123.8415 -110.3463 -8.4368 -0.5100 -2.1896

JOB |

Energies

Energy Value Units
SCF Done: -812.784730996 Eh
Zero-point correction 0.390593 Eh
Thermal correction to Energy 0.411378 Eh
Thermal correction to Enthalpy 0.412322 Eh
Thermal correction to Gibbs Free Energy 0.333157 Eh
Sum of electronic and zero-point Energies -812.394138 Eh
Sum of electronic and thermal Energies -812.373353 Eh
Sum of electronic and thermal Enthalpies -812.372409 Eh
Sum of electronic and thermal Free Energies -812.451574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0269 -1.3147 0.2757 1.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9407 -123.3172 -110.9328 -7.9725 1.2942 3.5384

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