GENERAL INFO

Title: 000101674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1331.20393971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2202 -2.6194 -1.0523 3.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8817 -160.7314 -166.9477 20.7866 -17.9398 -4.8895

JOB |

Energies

Energy Value Units
SCF Done: -1331.20395011 Eh
Zero-point correction 0.492210 Eh
Thermal correction to Energy 0.520216 Eh
Thermal correction to Enthalpy 0.521160 Eh
Thermal correction to Gibbs Free Energy 0.436605 Eh
Sum of electronic and zero-point Energies -1330.711740 Eh
Sum of electronic and thermal Energies -1330.683734 Eh
Sum of electronic and thermal Enthalpies -1330.682790 Eh
Sum of electronic and thermal Free Energies -1330.767345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1926 2.6289 1.0604 3.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1562 -160.0426 -167.1426 -20.2175 18.2368 -4.8743

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