GENERAL INFO

Title: 000129320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 F 3 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: -1372.52590884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3385 4.8007 -2.6145 5.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4575 -158.1213 -138.1859 22.6623 -3.6083 -5.7165

JOB |

Energies

Energy Value Units
SCF Done: -1372.52592627 Eh
Zero-point correction 0.362666 Eh
Thermal correction to Energy 0.388289 Eh
Thermal correction to Enthalpy 0.389233 Eh
Thermal correction to Gibbs Free Energy 0.303249 Eh
Sum of electronic and zero-point Energies -1372.163261 Eh
Sum of electronic and thermal Energies -1372.137638 Eh
Sum of electronic and thermal Enthalpies -1372.136693 Eh
Sum of electronic and thermal Free Energies -1372.222677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2372 -4.7979 -2.6692 5.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6616 -156.9326 -138.0629 23.1194 3.4947 6.4546

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