GENERAL INFO

Title: 000232146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13F2N5O2
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: -1277.90671205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8187 2.9179 -0.4194 3.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5126 -140.5927 -148.9353 13.6176 -3.7854 -5.8991

JOB |

Energies

Energy Value Units
SCF Done: -1277.90667091 Eh
Zero-point correction 0.279220 Eh
Thermal correction to Energy 0.301004 Eh
Thermal correction to Enthalpy 0.301948 Eh
Thermal correction to Gibbs Free Energy 0.225652 Eh
Sum of electronic and zero-point Energies -1277.627451 Eh
Sum of electronic and thermal Energies -1277.605667 Eh
Sum of electronic and thermal Enthalpies -1277.604723 Eh
Sum of electronic and thermal Free Energies -1277.681019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 -3.0556 0.2434 3.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0793 -138.1620 -149.6111 -11.0187 3.1723 -5.4796

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