GENERAL INFO

Title: 000175481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 1
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: -738.808676790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7559 -2.7667 -0.9585 3.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5688 -119.8162 -109.7870 -8.1032 -3.0547 -1.5169

JOB |

Energies

Energy Value Units
SCF Done: -738.808684875 Eh
Zero-point correction 0.411196 Eh
Thermal correction to Energy 0.429686 Eh
Thermal correction to Enthalpy 0.430630 Eh
Thermal correction to Gibbs Free Energy 0.367483 Eh
Sum of electronic and zero-point Energies -738.397489 Eh
Sum of electronic and thermal Energies -738.378999 Eh
Sum of electronic and thermal Enthalpies -738.378054 Eh
Sum of electronic and thermal Free Energies -738.441202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6728 2.7688 1.0129 3.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0751 -120.3901 -109.8289 7.8237 3.1424 -1.8136

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