GENERAL INFO

Title: 000170835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102033
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: -1036.76559675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3627 0.6493 0.1729 1.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1433 -133.2453 -133.4339 -1.5714 20.7850 6.0542

JOB |

Energies

Energy Value Units
SCF Done: -1036.76544790 Eh
Zero-point correction 0.365894 Eh
Thermal correction to Energy 0.388448 Eh
Thermal correction to Enthalpy 0.389392 Eh
Thermal correction to Gibbs Free Energy 0.314658 Eh
Sum of electronic and zero-point Energies -1036.399553 Eh
Sum of electronic and thermal Energies -1036.377000 Eh
Sum of electronic and thermal Enthalpies -1036.376056 Eh
Sum of electronic and thermal Free Energies -1036.450790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4091 0.5513 -0.1316 1.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5642 -132.5551 -133.8275 -1.2702 20.3931 -7.6175

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