GENERAL INFO

Title: 000235672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O2
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: -850.811879250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8510 -0.0181 2.5602 3.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3441 -112.5276 -120.6278 -6.2882 5.3799 2.8479

JOB |

Energies

Energy Value Units
SCF Done: -850.811874629 Eh
Zero-point correction 0.401276 Eh
Thermal correction to Energy 0.419877 Eh
Thermal correction to Enthalpy 0.420821 Eh
Thermal correction to Gibbs Free Energy 0.355663 Eh
Sum of electronic and zero-point Energies -850.410599 Eh
Sum of electronic and thermal Energies -850.391998 Eh
Sum of electronic and thermal Enthalpies -850.391054 Eh
Sum of electronic and thermal Free Energies -850.456212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8250 -0.0230 -2.5787 3.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4566 -112.4825 -120.8485 6.3686 -6.1213 2.7343

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