GENERAL INFO

Title: 000094616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -815.140677029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0464 0.0967 0.9572 2.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0494 -114.1072 -121.4520 11.2240 -5.8511 -0.9616

JOB |

Energies

Energy Value Units
SCF Done: -815.140765067 Eh
Zero-point correction 0.431462 Eh
Thermal correction to Energy 0.455706 Eh
Thermal correction to Enthalpy 0.456650 Eh
Thermal correction to Gibbs Free Energy 0.374850 Eh
Sum of electronic and zero-point Energies -814.709303 Eh
Sum of electronic and thermal Energies -814.685059 Eh
Sum of electronic and thermal Enthalpies -814.684115 Eh
Sum of electronic and thermal Free Energies -814.765915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0464 0.0382 -0.9620 2.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4672 -114.8739 -121.6171 -11.7328 5.2971 -0.2838

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