GENERAL INFO

Title: 000168199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1078.39375568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8035 -1.1422 1.3109 5.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8866 -136.6362 -140.9844 -11.7536 -10.0874 -0.8140

JOB |

Energies

Energy Value Units
SCF Done: -1078.39374489 Eh
Zero-point correction 0.444196 Eh
Thermal correction to Energy 0.465862 Eh
Thermal correction to Enthalpy 0.466806 Eh
Thermal correction to Gibbs Free Energy 0.396436 Eh
Sum of electronic and zero-point Energies -1077.949549 Eh
Sum of electronic and thermal Energies -1077.927883 Eh
Sum of electronic and thermal Enthalpies -1077.926939 Eh
Sum of electronic and thermal Free Energies -1077.997309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7887 -1.1287 1.3767 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6988 -136.9299 -140.8705 -12.5041 -9.3796 -1.0470

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