GENERAL INFO

Title: 000221956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130345
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: -852.002405781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1950 -1.2101 -0.0672 2.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3857 -115.6917 -121.2946 2.6292 0.1127 1.5240

JOB |

Energies

Energy Value Units
SCF Done: -852.002248725 Eh
Zero-point correction 0.419330 Eh
Thermal correction to Energy 0.440967 Eh
Thermal correction to Enthalpy 0.441911 Eh
Thermal correction to Gibbs Free Energy 0.366505 Eh
Sum of electronic and zero-point Energies -851.582918 Eh
Sum of electronic and thermal Energies -851.561282 Eh
Sum of electronic and thermal Enthalpies -851.560337 Eh
Sum of electronic and thermal Free Energies -851.635744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3159 -0.9543 -0.1274 2.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4223 -116.3264 -121.2875 3.1789 0.2147 1.5709

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