GENERAL INFO

Title: 000250352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F3N2O3
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: -1134.11106033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4332 3.5389 -2.2122 9.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4572 -130.2626 -108.3145 16.7995 -4.7569 -4.4219

JOB |

Energies

Energy Value Units
SCF Done: -1134.11101114 Eh
Zero-point correction 0.202360 Eh
Thermal correction to Energy 0.220703 Eh
Thermal correction to Enthalpy 0.221647 Eh
Thermal correction to Gibbs Free Energy 0.153591 Eh
Sum of electronic and zero-point Energies -1133.908651 Eh
Sum of electronic and thermal Energies -1133.890308 Eh
Sum of electronic and thermal Enthalpies -1133.889364 Eh
Sum of electronic and thermal Free Energies -1133.957420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0446 -2.2910 -1.2179 9.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0477 -132.3730 -111.7574 14.6180 10.6391 -5.1718

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