GENERAL INFO

Title: 000176509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 F 2 N 3 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: -1090.08158101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0200 7.1795 1.7076 10.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2159 -123.9141 -129.3113 12.0139 10.5748 -3.4417

JOB |

Energies

Energy Value Units
SCF Done: -1090.08158867 Eh
Zero-point correction 0.212142 Eh
Thermal correction to Energy 0.231096 Eh
Thermal correction to Enthalpy 0.232040 Eh
Thermal correction to Gibbs Free Energy 0.161852 Eh
Sum of electronic and zero-point Energies -1089.869447 Eh
Sum of electronic and thermal Energies -1089.850493 Eh
Sum of electronic and thermal Enthalpies -1089.849548 Eh
Sum of electronic and thermal Free Energies -1089.919737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0597 7.2246 -1.2758 10.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1834 -124.8491 -128.5960 -11.9173 9.3756 3.7126

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