GENERAL INFO

Title: 000244501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149178
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: -851.999201730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6622 0.9474 -0.2784 2.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3997 -117.3732 -122.7112 2.0618 1.7354 -2.7987

JOB |

Energies

Energy Value Units
SCF Done: -851.999158418 Eh
Zero-point correction 0.420232 Eh
Thermal correction to Energy 0.441676 Eh
Thermal correction to Enthalpy 0.442620 Eh
Thermal correction to Gibbs Free Energy 0.368493 Eh
Sum of electronic and zero-point Energies -851.578927 Eh
Sum of electronic and thermal Energies -851.557483 Eh
Sum of electronic and thermal Enthalpies -851.556538 Eh
Sum of electronic and thermal Free Energies -851.630665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6487 -0.9281 0.4291 2.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1345 -117.6678 -122.5776 -1.8498 -1.6454 -3.1065

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