GENERAL INFO

Title: 000232312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O2
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: -931.710648386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6128 2.7827 1.5428 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8967 -146.2267 -133.7748 3.2578 4.0393 -2.4696

JOB |

Energies

Energy Value Units
SCF Done: -931.710648975 Eh
Zero-point correction 0.503397 Eh
Thermal correction to Energy 0.524938 Eh
Thermal correction to Enthalpy 0.525882 Eh
Thermal correction to Gibbs Free Energy 0.456870 Eh
Sum of electronic and zero-point Energies -931.207252 Eh
Sum of electronic and thermal Energies -931.185711 Eh
Sum of electronic and thermal Enthalpies -931.184767 Eh
Sum of electronic and thermal Free Energies -931.253779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6225 2.7598 -1.5734 3.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8959 -145.9383 -133.8990 -3.2035 4.0364 2.6089

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