GENERAL INFO

Title: 000243806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147405
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: -921.192103889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0638 -2.4474 2.6267 4.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1477 -112.2290 -131.7168 0.7877 -1.3745 -9.1003

JOB |

Energies

Energy Value Units
SCF Done: -921.192083611 Eh
Zero-point correction 0.312246 Eh
Thermal correction to Energy 0.332102 Eh
Thermal correction to Enthalpy 0.333046 Eh
Thermal correction to Gibbs Free Energy 0.259636 Eh
Sum of electronic and zero-point Energies -920.879838 Eh
Sum of electronic and thermal Energies -920.859982 Eh
Sum of electronic and thermal Enthalpies -920.859038 Eh
Sum of electronic and thermal Free Energies -920.932448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9848 2.6183 -2.5524 4.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9991 -112.0550 -132.4438 -0.5648 1.6453 -8.1863

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