GENERAL INFO

Title: 000131761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 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: -1181.13851082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8695 2.7907 -0.6267 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3993 -145.7589 -151.8182 9.0859 5.5290 4.1534

JOB |

Energies

Energy Value Units
SCF Done: -1181.13854448 Eh
Zero-point correction 0.495859 Eh
Thermal correction to Energy 0.524833 Eh
Thermal correction to Enthalpy 0.525777 Eh
Thermal correction to Gibbs Free Energy 0.430201 Eh
Sum of electronic and zero-point Energies -1180.642686 Eh
Sum of electronic and thermal Energies -1180.613712 Eh
Sum of electronic and thermal Enthalpies -1180.612768 Eh
Sum of electronic and thermal Free Energies -1180.708344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5089 -3.0166 -0.5520 3.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4282 -148.0202 -151.2101 9.4196 -6.3465 -3.8028

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