GENERAL INFO

Title: 000043877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 F 6 N 2 O 2
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: -1511.20323654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5836 1.6018 -0.8256 1.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7708 -167.8532 -153.2776 0.4629 4.1836 7.5109

JOB |

Energies

Energy Value Units
SCF Done: -1511.20323232 Eh
Zero-point correction 0.243101 Eh
Thermal correction to Energy 0.266351 Eh
Thermal correction to Enthalpy 0.267295 Eh
Thermal correction to Gibbs Free Energy 0.185127 Eh
Sum of electronic and zero-point Energies -1510.960132 Eh
Sum of electronic and thermal Energies -1510.936882 Eh
Sum of electronic and thermal Enthalpies -1510.935938 Eh
Sum of electronic and thermal Free Energies -1511.018106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5640 1.5895 -0.8623 1.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6221 -167.3447 -153.6995 0.6428 4.7429 7.7034

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