GENERAL INFO

Title: 000001431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/995
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: -1005.56689836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3352 3.2959 1.5086 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9098 -154.5610 -137.6509 5.3327 5.7019 -10.4019

JOB |

Energies

Energy Value Units
SCF Done: -1005.56677031 Eh
Zero-point correction 0.473262 Eh
Thermal correction to Energy 0.500495 Eh
Thermal correction to Enthalpy 0.501439 Eh
Thermal correction to Gibbs Free Energy 0.410745 Eh
Sum of electronic and zero-point Energies -1005.093508 Eh
Sum of electronic and thermal Energies -1005.066275 Eh
Sum of electronic and thermal Enthalpies -1005.065331 Eh
Sum of electronic and thermal Free Energies -1005.156026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4606 3.4201 1.0444 3.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3648 -156.1054 -135.4147 7.2448 5.1965 -7.3418

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