GENERAL INFO

Title: 000119066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 4
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: -1036.75913932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3239 -5.2225 -0.3507 8.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5600 -141.8682 -134.1746 -12.0179 -1.5294 4.5253

JOB |

Energies

Energy Value Units
SCF Done: -1036.75915488 Eh
Zero-point correction 0.363079 Eh
Thermal correction to Energy 0.385983 Eh
Thermal correction to Enthalpy 0.386927 Eh
Thermal correction to Gibbs Free Energy 0.311163 Eh
Sum of electronic and zero-point Energies -1036.396076 Eh
Sum of electronic and thermal Energies -1036.373172 Eh
Sum of electronic and thermal Enthalpies -1036.372228 Eh
Sum of electronic and thermal Free Energies -1036.447992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3346 -5.1899 -0.5700 8.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8187 -142.6875 -133.9054 -12.8787 -2.2306 3.9192

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