GENERAL INFO

Title: 000286874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F3N2O3
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: -1094.84679877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6891 0.0243 0.3284 0.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2247 -114.6212 -105.7231 -4.3746 18.3924 -2.8070

JOB |

Energies

Energy Value Units
SCF Done: -1094.84679797 Eh
Zero-point correction 0.174053 Eh
Thermal correction to Energy 0.190776 Eh
Thermal correction to Enthalpy 0.191720 Eh
Thermal correction to Gibbs Free Energy 0.126132 Eh
Sum of electronic and zero-point Energies -1094.672745 Eh
Sum of electronic and thermal Energies -1094.656022 Eh
Sum of electronic and thermal Enthalpies -1094.655078 Eh
Sum of electronic and thermal Free Energies -1094.720666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6607 0.3680 -0.1075 0.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1192 -102.1986 -115.3758 13.7747 -0.4833 0.1334

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