GENERAL INFO

Title: 000125629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65899
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: -1003.22816895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6895 0.3490 -1.3838 3.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1234 -131.8377 -144.1436 10.7271 -7.7947 1.5437

JOB |

Energies

Energy Value Units
SCF Done: -1003.22817267 Eh
Zero-point correction 0.429393 Eh
Thermal correction to Energy 0.455637 Eh
Thermal correction to Enthalpy 0.456581 Eh
Thermal correction to Gibbs Free Energy 0.371886 Eh
Sum of electronic and zero-point Energies -1002.798779 Eh
Sum of electronic and thermal Energies -1002.772535 Eh
Sum of electronic and thermal Enthalpies -1002.771591 Eh
Sum of electronic and thermal Free Energies -1002.856287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6936 -0.3871 -1.3623 3.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6608 -131.7148 -144.1430 10.3920 7.8658 -1.6452

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