GENERAL INFO

Title: 000132524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74690
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: -1076.02472651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0913 -0.2343 -0.3444 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3382 -150.6791 -140.4866 0.2898 0.6078 -2.8491

JOB |

Energies

Energy Value Units
SCF Done: -1076.02468124 Eh
Zero-point correction 0.394591 Eh
Thermal correction to Energy 0.418033 Eh
Thermal correction to Enthalpy 0.418977 Eh
Thermal correction to Gibbs Free Energy 0.342126 Eh
Sum of electronic and zero-point Energies -1075.630090 Eh
Sum of electronic and thermal Energies -1075.606648 Eh
Sum of electronic and thermal Enthalpies -1075.605704 Eh
Sum of electronic and thermal Free Energies -1075.682556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0987 0.2330 -0.3005 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2424 -150.0473 -141.1034 0.2575 -0.4964 3.7795

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