GENERAL INFO

Title: 000131500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 F 1 N 7 O 6
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: -1781.28049742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7105 -11.3209 4.2109 12.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2442 -248.2582 -225.8762 -31.0419 34.0871 25.3451

JOB |

Energies

Energy Value Units
SCF Done: -1781.28043224 Eh
Zero-point correction 0.386974 Eh
Thermal correction to Energy 0.417129 Eh
Thermal correction to Enthalpy 0.418073 Eh
Thermal correction to Gibbs Free Energy 0.323508 Eh
Sum of electronic and zero-point Energies -1780.893458 Eh
Sum of electronic and thermal Energies -1780.863303 Eh
Sum of electronic and thermal Enthalpies -1780.862359 Eh
Sum of electronic and thermal Free Energies -1780.956924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2683 10.8881 -3.4696 12.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4459 -210.4447 -209.5489 -44.5110 -5.3182 9.2394

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