GENERAL INFO

Title: 000183840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 3
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: -1005.61897724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6352 -3.0585 -0.0377 3.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4425 -148.2445 -136.9242 -12.1938 3.8999 -5.6635

JOB |

Energies

Energy Value Units
SCF Done: -1005.61896221 Eh
Zero-point correction 0.483861 Eh
Thermal correction to Energy 0.506778 Eh
Thermal correction to Enthalpy 0.507722 Eh
Thermal correction to Gibbs Free Energy 0.434461 Eh
Sum of electronic and zero-point Energies -1005.135101 Eh
Sum of electronic and thermal Energies -1005.112185 Eh
Sum of electronic and thermal Enthalpies -1005.111240 Eh
Sum of electronic and thermal Free Energies -1005.184501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6500 3.0555 -0.0386 3.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3179 -148.5685 -136.7131 12.0527 -4.5724 -5.2608

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