GENERAL INFO

Title: 000155165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1076.01064763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6306 -4.1941 0.5885 4.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5971 -136.3459 -137.1007 5.8393 -9.5538 -3.6880

JOB |

Energies

Energy Value Units
SCF Done: -1076.01065357 Eh
Zero-point correction 0.393048 Eh
Thermal correction to Energy 0.416829 Eh
Thermal correction to Enthalpy 0.417773 Eh
Thermal correction to Gibbs Free Energy 0.335307 Eh
Sum of electronic and zero-point Energies -1075.617605 Eh
Sum of electronic and thermal Energies -1075.593824 Eh
Sum of electronic and thermal Enthalpies -1075.592880 Eh
Sum of electronic and thermal Free Energies -1075.675346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7108 4.2214 0.0728 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2802 -135.6704 -138.1437 7.1728 9.0795 3.1398

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