GENERAL INFO

Title: 000133145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1000.86141290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8554 1.4915 -1.5487 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0524 -120.1254 -144.3949 1.6477 4.9800 8.6476

JOB |

Energies

Energy Value Units
SCF Done: -1000.86133014 Eh
Zero-point correction 0.388749 Eh
Thermal correction to Energy 0.411492 Eh
Thermal correction to Enthalpy 0.412436 Eh
Thermal correction to Gibbs Free Energy 0.331876 Eh
Sum of electronic and zero-point Energies -1000.472581 Eh
Sum of electronic and thermal Energies -1000.449838 Eh
Sum of electronic and thermal Enthalpies -1000.448894 Eh
Sum of electronic and thermal Free Energies -1000.529454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -0.6715 -2.0470 2.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9660 -117.8752 -146.4976 3.5264 -3.9408 4.1230

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