GENERAL INFO

Title: 000091451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59116
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: -1043.70302027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 -0.9641 2.8415 3.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8979 -139.4198 -146.3761 10.4932 6.5800 0.8188

JOB |

Energies

Energy Value Units
SCF Done: -1043.70301410 Eh
Zero-point correction 0.487725 Eh
Thermal correction to Energy 0.511656 Eh
Thermal correction to Enthalpy 0.512600 Eh
Thermal correction to Gibbs Free Energy 0.437036 Eh
Sum of electronic and zero-point Energies -1043.215289 Eh
Sum of electronic and thermal Energies -1043.191358 Eh
Sum of electronic and thermal Enthalpies -1043.190414 Eh
Sum of electronic and thermal Free Energies -1043.265978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2612 -0.9754 -2.8382 3.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8256 -139.5810 -146.3605 -10.5738 6.6151 -0.9340

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