GENERAL INFO

Title: 000100549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1006.82934586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6154 -1.1207 -0.0626 6.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1602 -139.3159 -141.9587 1.1452 -0.6110 0.1029

JOB |

Energies

Energy Value Units
SCF Done: -1006.82934324 Eh
Zero-point correction 0.498883 Eh
Thermal correction to Energy 0.527165 Eh
Thermal correction to Enthalpy 0.528109 Eh
Thermal correction to Gibbs Free Energy 0.434327 Eh
Sum of electronic and zero-point Energies -1006.330460 Eh
Sum of electronic and thermal Energies -1006.302178 Eh
Sum of electronic and thermal Enthalpies -1006.301234 Eh
Sum of electronic and thermal Free Energies -1006.395017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6190 -1.1013 0.0145 6.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7554 -139.2648 -141.9569 -1.2012 -0.1205 -0.0749

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