GENERAL INFO

Title: 000001071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 1
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: -854.105721122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1310 1.3562 0.8221 3.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5253 -124.6323 -131.3487 -15.6058 -4.9186 1.0194

JOB |

Energies

Energy Value Units
SCF Done: -854.105740606 Eh
Zero-point correction 0.444095 Eh
Thermal correction to Energy 0.468642 Eh
Thermal correction to Enthalpy 0.469587 Eh
Thermal correction to Gibbs Free Energy 0.389163 Eh
Sum of electronic and zero-point Energies -853.661646 Eh
Sum of electronic and thermal Energies -853.637098 Eh
Sum of electronic and thermal Enthalpies -853.636154 Eh
Sum of electronic and thermal Free Energies -853.716578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1198 -1.3511 -0.8710 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1745 -124.8740 -131.3439 15.6184 5.3920 1.0779

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