GENERAL INFO

Title: 000158744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 11 F 6 N 5 O 1
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: -1828.89550317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0389 1.1806 -0.0070 2.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5441 -197.1310 -201.9802 -10.0089 21.9715 -6.5878

JOB |

Energies

Energy Value Units
SCF Done: -1828.89551582 Eh
Zero-point correction 0.293223 Eh
Thermal correction to Energy 0.323117 Eh
Thermal correction to Enthalpy 0.324061 Eh
Thermal correction to Gibbs Free Energy 0.226081 Eh
Sum of electronic and zero-point Energies -1828.602293 Eh
Sum of electronic and thermal Energies -1828.572399 Eh
Sum of electronic and thermal Enthalpies -1828.571455 Eh
Sum of electronic and thermal Free Energies -1828.669435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6379 1.6398 0.4261 2.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0702 -185.4165 -206.7597 -11.8126 16.2894 -8.0384

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