GENERAL INFO

Title: 000160242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 F 3 N 2 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: -1288.85313243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2131 -2.1543 -1.5407 2.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5258 -134.5186 -140.1334 5.6647 -19.7217 2.5702

JOB |

Energies

Energy Value Units
SCF Done: -1288.85309323 Eh
Zero-point correction 0.272752 Eh
Thermal correction to Energy 0.294142 Eh
Thermal correction to Enthalpy 0.295086 Eh
Thermal correction to Gibbs Free Energy 0.218222 Eh
Sum of electronic and zero-point Energies -1288.580341 Eh
Sum of electronic and thermal Energies -1288.558951 Eh
Sum of electronic and thermal Enthalpies -1288.558007 Eh
Sum of electronic and thermal Free Energies -1288.634871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3979 1.8148 1.7991 2.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6755 -133.9691 -139.3889 -4.7054 19.1827 1.5387

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