GENERAL INFO

Title: 000224039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O4
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: -1036.76702271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1211 0.1362 -1.6336 1.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5497 -129.8732 -128.2122 -7.3286 8.9173 -12.7441

JOB |

Energies

Energy Value Units
SCF Done: -1036.76696909 Eh
Zero-point correction 0.365735 Eh
Thermal correction to Energy 0.388871 Eh
Thermal correction to Enthalpy 0.389815 Eh
Thermal correction to Gibbs Free Energy 0.311007 Eh
Sum of electronic and zero-point Energies -1036.401234 Eh
Sum of electronic and thermal Energies -1036.378098 Eh
Sum of electronic and thermal Enthalpies -1036.377154 Eh
Sum of electronic and thermal Free Energies -1036.455962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1414 -0.4744 -1.5541 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9842 -137.1298 -129.7201 -4.9695 13.8432 -6.3188

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