GENERAL INFO

Title: 000151946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1043.71293365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4790 -0.2731 4.3366 5.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6233 -137.4649 -144.3368 -12.0689 2.9545 -2.3312

JOB |

Energies

Energy Value Units
SCF Done: -1043.71295817 Eh
Zero-point correction 0.488816 Eh
Thermal correction to Energy 0.512435 Eh
Thermal correction to Enthalpy 0.513379 Eh
Thermal correction to Gibbs Free Energy 0.437735 Eh
Sum of electronic and zero-point Energies -1043.224142 Eh
Sum of electronic and thermal Energies -1043.200524 Eh
Sum of electronic and thermal Enthalpies -1043.199579 Eh
Sum of electronic and thermal Free Energies -1043.275223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5132 -0.3229 -4.3136 5.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6044 -137.5301 -144.2658 12.3297 3.1513 2.0085

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