GENERAL INFO

Title: 000108019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 3
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: -845.014521258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3791 3.9396 1.2236 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7938 -102.3236 -112.8421 9.5323 0.0977 -8.2044

JOB |

Energies

Energy Value Units
SCF Done: -845.014513097 Eh
Zero-point correction 0.296393 Eh
Thermal correction to Energy 0.316928 Eh
Thermal correction to Enthalpy 0.317873 Eh
Thermal correction to Gibbs Free Energy 0.243717 Eh
Sum of electronic and zero-point Energies -844.718120 Eh
Sum of electronic and thermal Energies -844.697585 Eh
Sum of electronic and thermal Enthalpies -844.696640 Eh
Sum of electronic and thermal Free Energies -844.770796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1501 3.8263 1.7188 4.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0112 -100.0105 -113.6919 9.5043 2.5917 -5.6241

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