GENERAL INFO

Title: 000190621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114277
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: -1118.81381865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7371 1.7118 1.4704 2.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7607 -146.0009 -147.4857 -10.5557 -3.5630 6.1272

JOB |

Energies

Energy Value Units
SCF Done: -1118.81376158 Eh
Zero-point correction 0.485237 Eh
Thermal correction to Energy 0.513683 Eh
Thermal correction to Enthalpy 0.514627 Eh
Thermal correction to Gibbs Free Energy 0.424017 Eh
Sum of electronic and zero-point Energies -1118.328525 Eh
Sum of electronic and thermal Energies -1118.300079 Eh
Sum of electronic and thermal Enthalpies -1118.299135 Eh
Sum of electronic and thermal Free Energies -1118.389744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5655 -2.2637 0.4395 2.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6600 -138.9658 -151.5066 -10.2894 -2.0300 -1.3338

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