GENERAL INFO

Title: 000221758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.033111451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4474 0.9199 1.0319 1.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8345 -125.9850 -123.9904 4.1869 1.3476 -8.0252

JOB |

Energies

Energy Value Units
SCF Done: -852.033073458 Eh
Zero-point correction 0.415671 Eh
Thermal correction to Energy 0.439617 Eh
Thermal correction to Enthalpy 0.440561 Eh
Thermal correction to Gibbs Free Energy 0.359448 Eh
Sum of electronic and zero-point Energies -851.617402 Eh
Sum of electronic and thermal Energies -851.593457 Eh
Sum of electronic and thermal Enthalpies -851.592513 Eh
Sum of electronic and thermal Free Energies -851.673626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 0.9548 -1.0060 1.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6921 -126.6331 -123.3953 -3.9364 1.0994 7.9321

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