GENERAL INFO

Title: 000092012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60329
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: -738.814039971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2568 -0.0470 0.3272 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7021 -108.9613 -116.4405 -3.8194 0.4028 -0.0971

JOB |

Energies

Energy Value Units
SCF Done: -738.814024863 Eh
Zero-point correction 0.405806 Eh
Thermal correction to Energy 0.427443 Eh
Thermal correction to Enthalpy 0.428388 Eh
Thermal correction to Gibbs Free Energy 0.356022 Eh
Sum of electronic and zero-point Energies -738.408219 Eh
Sum of electronic and thermal Energies -738.386582 Eh
Sum of electronic and thermal Enthalpies -738.385637 Eh
Sum of electronic and thermal Free Energies -738.458002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2494 0.0594 0.3727 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6745 -109.0310 -116.4620 -3.6689 -0.3330 0.2158

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