GENERAL INFO

Title: 000040747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62843
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: -1036.81334309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1339 -1.6866 -0.9967 1.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7759 -131.1976 -143.2573 -4.6454 6.2759 -3.4608

JOB |

Energies

Energy Value Units
SCF Done: -1036.81335267 Eh
Zero-point correction 0.363935 Eh
Thermal correction to Energy 0.388031 Eh
Thermal correction to Enthalpy 0.388975 Eh
Thermal correction to Gibbs Free Energy 0.305646 Eh
Sum of electronic and zero-point Energies -1036.449418 Eh
Sum of electronic and thermal Energies -1036.425321 Eh
Sum of electronic and thermal Enthalpies -1036.424377 Eh
Sum of electronic and thermal Free Energies -1036.507706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1697 1.7007 -0.9672 1.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1908 -130.5536 -142.7017 -5.1904 -6.7019 3.5271

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