GENERAL INFO

Title: 000145933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 F 1 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: -1179.94303032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7356 0.4443 3.0341 3.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0606 -156.2492 -157.0732 -19.0245 -8.0488 -2.1822

JOB |

Energies

Energy Value Units
SCF Done: -1179.94300812 Eh
Zero-point correction 0.471658 Eh
Thermal correction to Energy 0.499779 Eh
Thermal correction to Enthalpy 0.500723 Eh
Thermal correction to Gibbs Free Energy 0.408773 Eh
Sum of electronic and zero-point Energies -1179.471350 Eh
Sum of electronic and thermal Energies -1179.443229 Eh
Sum of electronic and thermal Enthalpies -1179.442285 Eh
Sum of electronic and thermal Free Energies -1179.534235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7427 -1.0267 -2.8880 3.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2224 -153.7690 -156.2439 20.4792 3.9406 -2.2306

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