GENERAL INFO

Title: 000064606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39934
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: -1036.82369359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4720 -0.5254 -2.6209 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6285 -129.4494 -138.2397 -12.5906 0.7382 3.8403

JOB |

Energies

Energy Value Units
SCF Done: -1036.82364680 Eh
Zero-point correction 0.370904 Eh
Thermal correction to Energy 0.391032 Eh
Thermal correction to Enthalpy 0.391977 Eh
Thermal correction to Gibbs Free Energy 0.320770 Eh
Sum of electronic and zero-point Energies -1036.452743 Eh
Sum of electronic and thermal Energies -1036.432614 Eh
Sum of electronic and thermal Enthalpies -1036.431670 Eh
Sum of electronic and thermal Free Energies -1036.502877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3737 0.8180 2.5606 2.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6830 -128.4943 -138.8612 12.2677 -2.0250 3.2551

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