GENERAL INFO

Title: 000157555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 F 6 N 4 O 5
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: -2307.54497761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5903 -3.0034 0.6892 4.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0068 -206.4385 -201.6495 2.6985 7.8714 7.3387

JOB |

Energies

Energy Value Units
SCF Done: -2307.54491860 Eh
Zero-point correction 0.295183 Eh
Thermal correction to Energy 0.326126 Eh
Thermal correction to Enthalpy 0.327070 Eh
Thermal correction to Gibbs Free Energy 0.228856 Eh
Sum of electronic and zero-point Energies -2307.249735 Eh
Sum of electronic and thermal Energies -2307.218793 Eh
Sum of electronic and thermal Enthalpies -2307.217849 Eh
Sum of electronic and thermal Free Energies -2307.316062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0432 -2.4067 1.0710 4.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3442 -211.0030 -199.0586 3.9551 8.1387 2.1465

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