GENERAL INFO

Title: 000290258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O
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: -892.238225735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7191 1.2908 0.1163 2.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6130 -129.0459 -139.4375 3.0665 -0.0561 1.0587

JOB |

Energies

Energy Value Units
SCF Done: -892.238250291 Eh
Zero-point correction 0.455475 Eh
Thermal correction to Energy 0.479128 Eh
Thermal correction to Enthalpy 0.480072 Eh
Thermal correction to Gibbs Free Energy 0.398746 Eh
Sum of electronic and zero-point Energies -891.782775 Eh
Sum of electronic and thermal Energies -891.759123 Eh
Sum of electronic and thermal Enthalpies -891.758178 Eh
Sum of electronic and thermal Free Energies -891.839505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7206 1.2942 -0.0026 2.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2221 -128.9277 -139.5452 3.6430 -0.2126 0.2379

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