GENERAL INFO

Title: 000031378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 F 1 O 5
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: -1291.95684035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1930 0.6169 -3.5247 4.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1290 -148.8441 -163.6164 5.3358 10.9115 -5.3325

JOB |

Energies

Energy Value Units
SCF Done: -1291.95682770 Eh
Zero-point correction 0.465261 Eh
Thermal correction to Energy 0.491631 Eh
Thermal correction to Enthalpy 0.492576 Eh
Thermal correction to Gibbs Free Energy 0.410632 Eh
Sum of electronic and zero-point Energies -1291.491566 Eh
Sum of electronic and thermal Energies -1291.465196 Eh
Sum of electronic and thermal Enthalpies -1291.464252 Eh
Sum of electronic and thermal Free Energies -1291.546195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2050 0.6858 3.5008 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7384 -148.5999 -163.9524 -5.4651 11.2232 5.1159

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