GENERAL INFO

Title: 000259693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O3
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: -924.772224718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 -1.3872 -0.5501 1.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3018 -127.6860 -127.2951 -14.7468 0.9546 8.0379

JOB |

Energies

Energy Value Units
SCF Done: -924.772209955 Eh
Zero-point correction 0.383402 Eh
Thermal correction to Energy 0.402562 Eh
Thermal correction to Enthalpy 0.403506 Eh
Thermal correction to Gibbs Free Energy 0.337872 Eh
Sum of electronic and zero-point Energies -924.388808 Eh
Sum of electronic and thermal Energies -924.369648 Eh
Sum of electronic and thermal Enthalpies -924.368704 Eh
Sum of electronic and thermal Free Energies -924.434338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -1.3950 -0.5304 1.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4889 -127.2810 -127.5086 -15.0085 1.2423 7.9294

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