GENERAL INFO

Title: 000229407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
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: -1005.65922072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5230 0.7898 -0.4198 3.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3195 -141.2537 -139.1736 -0.8575 16.3291 -3.6194

JOB |

Energies

Energy Value Units
SCF Done: -1005.65920558 Eh
Zero-point correction 0.483976 Eh
Thermal correction to Energy 0.506330 Eh
Thermal correction to Enthalpy 0.507274 Eh
Thermal correction to Gibbs Free Energy 0.435770 Eh
Sum of electronic and zero-point Energies -1005.175230 Eh
Sum of electronic and thermal Energies -1005.152876 Eh
Sum of electronic and thermal Enthalpies -1005.151932 Eh
Sum of electronic and thermal Free Energies -1005.223436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5197 0.8036 0.4201 3.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5695 -141.0258 -139.4876 1.1553 16.5367 3.6509

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