GENERAL INFO

Title: 000005875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1329.99485058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4492 -0.7580 -1.9646 5.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4314 -165.0271 -169.6537 21.2608 -21.6534 -4.2678

JOB |

Energies

Energy Value Units
SCF Done: -1329.99478522 Eh
Zero-point correction 0.469835 Eh
Thermal correction to Energy 0.497130 Eh
Thermal correction to Enthalpy 0.498074 Eh
Thermal correction to Gibbs Free Energy 0.414586 Eh
Sum of electronic and zero-point Energies -1329.524950 Eh
Sum of electronic and thermal Energies -1329.497656 Eh
Sum of electronic and thermal Enthalpies -1329.496711 Eh
Sum of electronic and thermal Free Energies -1329.580199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4014 0.9994 1.9880 5.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7392 -163.9587 -169.7835 -18.5126 22.9410 -4.9300

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