GENERAL INFO

Title: 000151259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94501
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: -849.609748340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4645 -1.7615 -1.9624 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0714 -115.9186 -116.5120 5.6206 0.5078 -1.2144

JOB |

Energies

Energy Value Units
SCF Done: -849.609757582 Eh
Zero-point correction 0.378223 Eh
Thermal correction to Energy 0.396497 Eh
Thermal correction to Enthalpy 0.397441 Eh
Thermal correction to Gibbs Free Energy 0.332855 Eh
Sum of electronic and zero-point Energies -849.231535 Eh
Sum of electronic and thermal Energies -849.213261 Eh
Sum of electronic and thermal Enthalpies -849.212316 Eh
Sum of electronic and thermal Free Energies -849.276903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4673 1.7840 1.9384 3.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5298 -115.9065 -116.6141 -5.3003 -0.4368 -1.3011

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