GENERAL INFO

Title: 000193726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115824
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: -1118.84036344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1269 1.9851 -4.1771 5.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9629 -151.0139 -157.2535 -1.3507 1.2703 -4.8805

JOB |

Energies

Energy Value Units
SCF Done: -1118.84027608 Eh
Zero-point correction 0.493894 Eh
Thermal correction to Energy 0.518485 Eh
Thermal correction to Enthalpy 0.519429 Eh
Thermal correction to Gibbs Free Energy 0.441679 Eh
Sum of electronic and zero-point Energies -1118.346382 Eh
Sum of electronic and thermal Energies -1118.321791 Eh
Sum of electronic and thermal Enthalpies -1118.320847 Eh
Sum of electronic and thermal Free Energies -1118.398597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1582 1.7476 4.2591 5.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8773 -151.1163 -156.8317 -0.6268 2.1055 5.3438

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