GENERAL INFO

Title: 000177655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -855.597457238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6515 -1.1986 0.7583 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3301 -128.7037 -125.7062 9.6222 -6.9678 3.7142

JOB |

Energies

Energy Value Units
SCF Done: -855.597454613 Eh
Zero-point correction 0.482759 Eh
Thermal correction to Energy 0.508973 Eh
Thermal correction to Enthalpy 0.509918 Eh
Thermal correction to Gibbs Free Energy 0.419076 Eh
Sum of electronic and zero-point Energies -855.114696 Eh
Sum of electronic and thermal Energies -855.088481 Eh
Sum of electronic and thermal Enthalpies -855.087537 Eh
Sum of electronic and thermal Free Energies -855.178379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6606 1.1626 0.8052 1.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4548 -128.3236 -125.9528 9.2938 7.3354 -3.7522

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