GENERAL INFO

Title: 000183734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 2
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: -966.168590689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2302 -1.9994 0.2400 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3017 -137.0149 -138.6376 0.1774 -1.3143 -0.0882

JOB |

Energies

Energy Value Units
SCF Done: -966.168527059 Eh
Zero-point correction 0.435596 Eh
Thermal correction to Energy 0.459872 Eh
Thermal correction to Enthalpy 0.460816 Eh
Thermal correction to Gibbs Free Energy 0.378311 Eh
Sum of electronic and zero-point Energies -965.732931 Eh
Sum of electronic and thermal Energies -965.708655 Eh
Sum of electronic and thermal Enthalpies -965.707711 Eh
Sum of electronic and thermal Free Energies -965.790216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0450 2.1820 -0.2960 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0126 -137.7434 -138.6130 -0.8427 1.4729 0.0896

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