GENERAL INFO

Title: 000092809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -853.147554941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2090 -0.7993 -0.9674 1.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6308 -117.4640 -125.8312 -1.3629 -11.6548 -1.9556

JOB |

Energies

Energy Value Units
SCF Done: -853.147495850 Eh
Zero-point correction 0.436822 Eh
Thermal correction to Energy 0.462481 Eh
Thermal correction to Enthalpy 0.463425 Eh
Thermal correction to Gibbs Free Energy 0.372633 Eh
Sum of electronic and zero-point Energies -852.710674 Eh
Sum of electronic and thermal Energies -852.685015 Eh
Sum of electronic and thermal Enthalpies -852.684070 Eh
Sum of electronic and thermal Free Energies -852.774863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2284 -0.7650 -0.9706 1.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6907 -117.5536 -125.8592 -1.0818 -11.7045 -1.7644

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