GENERAL INFO

Title: 000061585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -736.444596867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6526 2.2243 0.1022 3.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1160 -112.4836 -111.3533 -10.3062 -0.1094 -0.8803

JOB |

Energies

Energy Value Units
SCF Done: -736.444576204 Eh
Zero-point correction 0.362418 Eh
Thermal correction to Energy 0.381902 Eh
Thermal correction to Enthalpy 0.382847 Eh
Thermal correction to Gibbs Free Energy 0.315921 Eh
Sum of electronic and zero-point Energies -736.082159 Eh
Sum of electronic and thermal Energies -736.062674 Eh
Sum of electronic and thermal Enthalpies -736.061730 Eh
Sum of electronic and thermal Free Energies -736.128655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4657 -2.4252 -0.1807 3.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6750 -114.2614 -111.4254 9.9315 0.4088 -1.1501

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