GENERAL INFO

Title: 000109464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85335
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: -853.189878453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2580 1.0454 -1.1995 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9597 -123.6255 -121.0897 -0.1142 -1.3411 -5.1994

JOB |

Energies

Energy Value Units
SCF Done: -853.189885315 Eh
Zero-point correction 0.439570 Eh
Thermal correction to Energy 0.463181 Eh
Thermal correction to Enthalpy 0.464125 Eh
Thermal correction to Gibbs Free Energy 0.380585 Eh
Sum of electronic and zero-point Energies -852.750316 Eh
Sum of electronic and thermal Energies -852.726705 Eh
Sum of electronic and thermal Enthalpies -852.725760 Eh
Sum of electronic and thermal Free Energies -852.809300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3414 -0.6140 -1.3304 2.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5108 -124.4968 -120.1507 -1.6523 1.8997 4.4580

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