GENERAL INFO

Title: 000188670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117619
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: -1078.37990993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4133 -0.2648 1.2824 1.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6732 -140.2675 -149.3235 -4.2871 4.6203 -3.5056

JOB |

Energies

Energy Value Units
SCF Done: -1078.37991923 Eh
Zero-point correction 0.440192 Eh
Thermal correction to Energy 0.464046 Eh
Thermal correction to Enthalpy 0.464990 Eh
Thermal correction to Gibbs Free Energy 0.387263 Eh
Sum of electronic and zero-point Energies -1077.939727 Eh
Sum of electronic and thermal Energies -1077.915873 Eh
Sum of electronic and thermal Enthalpies -1077.914929 Eh
Sum of electronic and thermal Free Energies -1077.992657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3875 0.2502 1.2937 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6956 -140.5765 -149.1763 -4.5534 -4.5184 3.4148

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