GENERAL INFO

Title: 000251867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36O3
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: -1046.11094037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3267 0.1139 1.5814 2.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2377 -149.3067 -143.9199 -3.2782 6.2731 -3.1832

JOB |

Energies

Energy Value Units
SCF Done: -1046.11089290 Eh
Zero-point correction 0.535695 Eh
Thermal correction to Energy 0.559755 Eh
Thermal correction to Enthalpy 0.560699 Eh
Thermal correction to Gibbs Free Energy 0.485593 Eh
Sum of electronic and zero-point Energies -1045.575198 Eh
Sum of electronic and thermal Energies -1045.551138 Eh
Sum of electronic and thermal Enthalpies -1045.550194 Eh
Sum of electronic and thermal Free Energies -1045.625300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3523 0.0871 1.5444 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0258 -149.2364 -144.0997 -2.5556 7.2509 -3.1577

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