GENERAL INFO

Title: 000148950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79867
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: -1000.85271919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1069 1.0053 -0.1245 7.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1800 -118.7394 -144.0542 11.5874 -0.9366 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -1000.85270837 Eh
Zero-point correction 0.384599 Eh
Thermal correction to Energy 0.410292 Eh
Thermal correction to Enthalpy 0.411236 Eh
Thermal correction to Gibbs Free Energy 0.324960 Eh
Sum of electronic and zero-point Energies -1000.468109 Eh
Sum of electronic and thermal Energies -1000.442416 Eh
Sum of electronic and thermal Enthalpies -1000.441472 Eh
Sum of electronic and thermal Free Energies -1000.527748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1135 -0.9441 0.2068 7.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5998 -118.9713 -144.0340 -11.7871 0.8950 -0.4018

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