GENERAL INFO

Title: 000222472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.196925272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8884 -2.3105 -3.5152 4.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4850 -119.3687 -121.6408 -2.8882 0.7535 3.2259

JOB |

Energies

Energy Value Units
SCF Done: -921.196943400 Eh
Zero-point correction 0.312249 Eh
Thermal correction to Energy 0.332126 Eh
Thermal correction to Enthalpy 0.333070 Eh
Thermal correction to Gibbs Free Energy 0.260863 Eh
Sum of electronic and zero-point Energies -920.884694 Eh
Sum of electronic and thermal Energies -920.864818 Eh
Sum of electronic and thermal Enthalpies -920.863873 Eh
Sum of electronic and thermal Free Energies -920.936081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2268 -2.0093 -2.0098 4.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7876 -110.1974 -125.2210 -7.3836 -0.4779 0.6608

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