GENERAL INFO

Title: 000181002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 F 3 O 4
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: -1563.74257242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0913 -1.1741 2.6760 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1073 -182.4140 -194.1804 -2.3246 -0.1327 -1.7140

JOB |

Energies

Energy Value Units
SCF Done: -1563.74246065 Eh
Zero-point correction 0.396955 Eh
Thermal correction to Energy 0.425631 Eh
Thermal correction to Enthalpy 0.426575 Eh
Thermal correction to Gibbs Free Energy 0.334020 Eh
Sum of electronic and zero-point Energies -1563.345506 Eh
Sum of electronic and thermal Energies -1563.316830 Eh
Sum of electronic and thermal Enthalpies -1563.315886 Eh
Sum of electronic and thermal Free Energies -1563.408440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2521 1.9219 -2.1138 3.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2210 -170.2452 -193.7033 -4.9590 -0.9195 4.3498

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