GENERAL INFO

Title: 000183628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.08746722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3628 -1.0828 -1.4377 2.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8512 -112.9071 -148.9641 0.2460 1.1368 -7.2424

JOB |

Energies

Energy Value Units
SCF Done: -1002.08747639 Eh
Zero-point correction 0.409969 Eh
Thermal correction to Energy 0.435041 Eh
Thermal correction to Enthalpy 0.435985 Eh
Thermal correction to Gibbs Free Energy 0.353803 Eh
Sum of electronic and zero-point Energies -1001.677508 Eh
Sum of electronic and thermal Energies -1001.652435 Eh
Sum of electronic and thermal Enthalpies -1001.651491 Eh
Sum of electronic and thermal Free Energies -1001.733673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3096 1.1012 -1.4726 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9444 -112.6105 -149.6070 0.9686 -0.9867 6.3544

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