GENERAL INFO

Title: 000061374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -851.954084143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6228 -0.0642 0.5888 1.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3467 -123.7434 -119.4332 -1.0376 9.5179 -1.9154

JOB |

Energies

Energy Value Units
SCF Done: -851.954044335 Eh
Zero-point correction 0.417768 Eh
Thermal correction to Energy 0.440626 Eh
Thermal correction to Enthalpy 0.441570 Eh
Thermal correction to Gibbs Free Energy 0.360372 Eh
Sum of electronic and zero-point Energies -851.536276 Eh
Sum of electronic and thermal Energies -851.513419 Eh
Sum of electronic and thermal Enthalpies -851.512474 Eh
Sum of electronic and thermal Free Energies -851.593672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6245 0.0575 0.5843 1.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0093 -123.9015 -119.2227 -0.8989 -9.6037 1.6304

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