GENERAL INFO

Title: 000240337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149683
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: -849.632094979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0478 -1.2349 1.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3974 -110.3593 -123.2174 -17.7033 -4.7175 -1.0099

JOB |

Energies

Energy Value Units
SCF Done: -849.632087565 Eh
Zero-point correction 0.379226 Eh
Thermal correction to Energy 0.397114 Eh
Thermal correction to Enthalpy 0.398059 Eh
Thermal correction to Gibbs Free Energy 0.334832 Eh
Sum of electronic and zero-point Energies -849.252862 Eh
Sum of electronic and thermal Energies -849.234973 Eh
Sum of electronic and thermal Enthalpies -849.234029 Eh
Sum of electronic and thermal Free Energies -849.297255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 0.0440 -1.2350 1.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2322 -110.5811 -123.1241 -17.8184 -4.5017 -0.9837

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