GENERAL INFO

Title: 000036857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 3 N 3 O 3
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: -1265.57288604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8711 -1.6634 -0.0076 5.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3191 -109.8972 -139.3498 -4.8147 -0.9182 1.7649

JOB |

Energies

Energy Value Units
SCF Done: -1265.57288454 Eh
Zero-point correction 0.231027 Eh
Thermal correction to Energy 0.250484 Eh
Thermal correction to Enthalpy 0.251429 Eh
Thermal correction to Gibbs Free Energy 0.180259 Eh
Sum of electronic and zero-point Energies -1265.341857 Eh
Sum of electronic and thermal Energies -1265.322400 Eh
Sum of electronic and thermal Enthalpies -1265.321456 Eh
Sum of electronic and thermal Free Energies -1265.392626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9057 -1.5583 0.0160 5.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5625 -110.1105 -139.4365 5.7091 0.0154 -0.0370

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