GENERAL INFO

Title: 000228580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O
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: -856.577361331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2521 1.2953 0.9085 2.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5835 -134.4638 -129.3508 -7.7546 -8.2220 -2.3098

JOB |

Energies

Energy Value Units
SCF Done: -856.577358106 Eh
Zero-point correction 0.499415 Eh
Thermal correction to Energy 0.520068 Eh
Thermal correction to Enthalpy 0.521012 Eh
Thermal correction to Gibbs Free Energy 0.453154 Eh
Sum of electronic and zero-point Energies -856.077943 Eh
Sum of electronic and thermal Energies -856.057290 Eh
Sum of electronic and thermal Enthalpies -856.056346 Eh
Sum of electronic and thermal Free Energies -856.124204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2512 1.2925 0.9137 2.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5947 -134.4238 -129.4381 -7.7338 -8.3109 -2.3550

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