GENERAL INFO

Title: 000068570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -849.631966609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3020 -3.2085 0.8269 3.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6983 -115.4575 -121.0284 4.0695 3.6861 1.3327

JOB |

Energies

Energy Value Units
SCF Done: -849.631979313 Eh
Zero-point correction 0.379237 Eh
Thermal correction to Energy 0.397260 Eh
Thermal correction to Enthalpy 0.398204 Eh
Thermal correction to Gibbs Free Energy 0.334627 Eh
Sum of electronic and zero-point Energies -849.252742 Eh
Sum of electronic and thermal Energies -849.234719 Eh
Sum of electronic and thermal Enthalpies -849.233775 Eh
Sum of electronic and thermal Free Energies -849.297353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3152 3.2234 0.7610 3.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5786 -115.6426 -120.9900 4.4216 -3.7190 -1.4416

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