GENERAL INFO

Title: 000159974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 F 1 O 6
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: -1405.12673860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2656 -4.4182 -0.3212 6.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2339 -156.8632 -174.6961 6.4730 -17.3604 -10.5163

JOB |

Energies

Energy Value Units
SCF Done: -1405.12675310 Eh
Zero-point correction 0.472649 Eh
Thermal correction to Energy 0.501261 Eh
Thermal correction to Enthalpy 0.502205 Eh
Thermal correction to Gibbs Free Energy 0.416330 Eh
Sum of electronic and zero-point Energies -1404.654104 Eh
Sum of electronic and thermal Energies -1404.625493 Eh
Sum of electronic and thermal Enthalpies -1404.624548 Eh
Sum of electronic and thermal Free Energies -1404.710423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1148 4.5898 0.3629 6.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9759 -156.6603 -175.0589 -3.5959 18.0544 -11.3792

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