GENERAL INFO

Title: 000235676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O2
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: -930.517164171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8197 -0.9738 -0.2936 3.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8805 -134.6502 -135.3590 4.1808 -18.2804 0.3186

JOB |

Energies

Energy Value Units
SCF Done: -930.517150433 Eh
Zero-point correction 0.480543 Eh
Thermal correction to Energy 0.501955 Eh
Thermal correction to Enthalpy 0.502899 Eh
Thermal correction to Gibbs Free Energy 0.433144 Eh
Sum of electronic and zero-point Energies -930.036608 Eh
Sum of electronic and thermal Energies -930.015195 Eh
Sum of electronic and thermal Enthalpies -930.014251 Eh
Sum of electronic and thermal Free Energies -930.084006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8147 0.9962 0.2817 3.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2786 -134.6158 -135.4170 -3.6964 18.4829 0.1970

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