GENERAL INFO

Title: 000036858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1344.07047445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2230 1.3799 0.1198 6.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2765 -124.1782 -151.6914 17.1059 1.0327 0.2819

JOB |

Energies

Energy Value Units
SCF Done: -1344.07049095 Eh
Zero-point correction 0.286438 Eh
Thermal correction to Energy 0.309947 Eh
Thermal correction to Enthalpy 0.310892 Eh
Thermal correction to Gibbs Free Energy 0.227590 Eh
Sum of electronic and zero-point Energies -1343.784053 Eh
Sum of electronic and thermal Energies -1343.760544 Eh
Sum of electronic and thermal Enthalpies -1343.759599 Eh
Sum of electronic and thermal Free Energies -1343.842901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2371 -1.2994 -0.2347 6.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0112 -124.8348 -151.6759 -17.2079 0.1689 -0.4604

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