GENERAL INFO

Title: 000233178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O2
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: -849.593503932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0468 -0.9081 -1.4192 1.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8388 -117.1714 -115.9735 7.0018 -4.3527 -2.9326

JOB |

Energies

Energy Value Units
SCF Done: -849.593533802 Eh
Zero-point correction 0.370991 Eh
Thermal correction to Energy 0.393046 Eh
Thermal correction to Enthalpy 0.393990 Eh
Thermal correction to Gibbs Free Energy 0.317173 Eh
Sum of electronic and zero-point Energies -849.222543 Eh
Sum of electronic and thermal Energies -849.200488 Eh
Sum of electronic and thermal Enthalpies -849.199544 Eh
Sum of electronic and thermal Free Energies -849.276361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 -0.1085 1.6806 1.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1594 -117.5439 -118.9444 -6.6453 -0.0264 -2.3577

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