GENERAL INFO

Title: 000130292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 F 3 N 1 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: -1426.43690196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7693 -0.0214 -2.4264 2.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8609 -188.2250 -162.8064 0.8455 -4.8129 -2.4177

JOB |

Energies

Energy Value Units
SCF Done: -1426.43689473 Eh
Zero-point correction 0.343007 Eh
Thermal correction to Energy 0.367576 Eh
Thermal correction to Enthalpy 0.368521 Eh
Thermal correction to Gibbs Free Energy 0.287039 Eh
Sum of electronic and zero-point Energies -1426.093888 Eh
Sum of electronic and thermal Energies -1426.069318 Eh
Sum of electronic and thermal Enthalpies -1426.068374 Eh
Sum of electronic and thermal Free Energies -1426.149856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2082 -0.8137 2.4041 2.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6643 -152.3745 -163.0699 23.1088 -2.5078 -4.0565

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