GENERAL INFO

Title: 000131097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.18040461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1402 1.6502 -0.6888 2.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4091 -127.8391 -137.5763 4.5417 -0.2615 -2.2764

JOB |

Energies

Energy Value Units
SCF Done: -1003.18033144 Eh
Zero-point correction 0.429525 Eh
Thermal correction to Energy 0.455154 Eh
Thermal correction to Enthalpy 0.456098 Eh
Thermal correction to Gibbs Free Energy 0.372112 Eh
Sum of electronic and zero-point Energies -1002.750807 Eh
Sum of electronic and thermal Energies -1002.725177 Eh
Sum of electronic and thermal Enthalpies -1002.724233 Eh
Sum of electronic and thermal Free Energies -1002.808220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2864 -1.5930 0.1146 2.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8343 -126.4487 -138.0901 -1.1655 -1.2793 1.1384

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