GENERAL INFO

Title: 000071680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 4
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: -1118.85936033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3332 -3.6790 -0.0210 4.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7164 -160.3045 -157.3903 -13.9522 10.5787 3.1273

JOB |

Energies

Energy Value Units
SCF Done: -1118.85937833 Eh
Zero-point correction 0.493340 Eh
Thermal correction to Energy 0.517668 Eh
Thermal correction to Enthalpy 0.518612 Eh
Thermal correction to Gibbs Free Energy 0.440941 Eh
Sum of electronic and zero-point Energies -1118.366039 Eh
Sum of electronic and thermal Energies -1118.341710 Eh
Sum of electronic and thermal Enthalpies -1118.340766 Eh
Sum of electronic and thermal Free Energies -1118.418438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3844 3.6399 -0.2177 4.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2001 -159.2585 -157.8228 12.8644 -11.5298 3.1306

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