GENERAL INFO

Title: 000112742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87924
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: -812.746407708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0180 -0.0129 0.6374 3.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7191 -112.2921 -116.1964 -2.7119 -6.2213 -0.3674

JOB |

Energies

Energy Value Units
SCF Done: -812.746432619 Eh
Zero-point correction 0.392036 Eh
Thermal correction to Energy 0.411467 Eh
Thermal correction to Enthalpy 0.412411 Eh
Thermal correction to Gibbs Free Energy 0.344266 Eh
Sum of electronic and zero-point Energies -812.354396 Eh
Sum of electronic and thermal Energies -812.334966 Eh
Sum of electronic and thermal Enthalpies -812.334022 Eh
Sum of electronic and thermal Free Energies -812.402167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0176 -0.0340 0.6384 3.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6852 -112.3795 -116.2078 -3.0803 6.2367 0.4944

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