GENERAL INFO

Title: 000245096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9F3N2O3
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: -1210.24743687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3185 -7.7397 1.9692 8.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8308 -128.6136 -135.5169 2.0938 2.4543 0.4102

JOB |

Energies

Energy Value Units
SCF Done: -1210.24741746 Eh
Zero-point correction 0.215609 Eh
Thermal correction to Energy 0.234511 Eh
Thermal correction to Enthalpy 0.235455 Eh
Thermal correction to Gibbs Free Energy 0.164582 Eh
Sum of electronic and zero-point Energies -1210.031808 Eh
Sum of electronic and thermal Energies -1210.012906 Eh
Sum of electronic and thermal Enthalpies -1210.011962 Eh
Sum of electronic and thermal Free Energies -1210.082836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0299 8.0595 -2.0476 8.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0840 -130.0881 -135.3971 -9.3153 -1.5400 -0.0791

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