GENERAL INFO

Title: 000158124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97239
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: -1003.24012958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7101 -0.7256 -0.0530 1.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4819 -130.8840 -135.5471 -0.0315 1.8751 2.6206

JOB |

Energies

Energy Value Units
SCF Done: -1003.24007136 Eh
Zero-point correction 0.430096 Eh
Thermal correction to Energy 0.456164 Eh
Thermal correction to Enthalpy 0.457109 Eh
Thermal correction to Gibbs Free Energy 0.370867 Eh
Sum of electronic and zero-point Energies -1002.809976 Eh
Sum of electronic and thermal Energies -1002.783907 Eh
Sum of electronic and thermal Enthalpies -1002.782963 Eh
Sum of electronic and thermal Free Energies -1002.869204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7288 0.6735 0.0902 1.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5338 -129.9459 -136.8999 0.9122 -1.1256 -0.7070

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