GENERAL INFO

Title: 000196483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 F 2 N 6 O 10
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: -2011.40585915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2719 -8.6235 -3.1231 13.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8985 -257.9220 -221.0272 28.8322 11.9506 -12.6282

JOB |

Energies

Energy Value Units
SCF Done: -2011.40588586 Eh
Zero-point correction 0.359457 Eh
Thermal correction to Energy 0.393535 Eh
Thermal correction to Enthalpy 0.394480 Eh
Thermal correction to Gibbs Free Energy 0.288497 Eh
Sum of electronic and zero-point Energies -2011.046429 Eh
Sum of electronic and thermal Energies -2011.012351 Eh
Sum of electronic and thermal Enthalpies -2011.011406 Eh
Sum of electronic and thermal Free Energies -2011.117389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7040 12.4385 1.2818 13.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.5963 -204.5654 -221.6390 -0.4648 -15.9781 3.0989

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