GENERAL INFO

Title: 000146670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 5
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: -1110.69369379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0158 1.2420 2.3435 3.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4179 -134.3240 -133.6054 -4.9895 -6.4468 -5.4612

JOB |

Energies

Energy Value Units
SCF Done: -1110.69370986 Eh
Zero-point correction 0.348259 Eh
Thermal correction to Energy 0.369704 Eh
Thermal correction to Enthalpy 0.370649 Eh
Thermal correction to Gibbs Free Energy 0.297992 Eh
Sum of electronic and zero-point Energies -1110.345451 Eh
Sum of electronic and thermal Energies -1110.324006 Eh
Sum of electronic and thermal Enthalpies -1110.323061 Eh
Sum of electronic and thermal Free Energies -1110.395718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0484 -1.2056 2.3334 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5728 -132.4648 -135.4989 -4.8803 6.6181 5.0231

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