GENERAL INFO

Title: 000155553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1442.22682160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8349 -2.2604 -3.6196 5.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8438 -166.2342 -173.5262 39.6306 42.3322 1.0310

JOB |

Energies

Energy Value Units
SCF Done: -1442.22683148 Eh
Zero-point correction 0.316200 Eh
Thermal correction to Energy 0.341649 Eh
Thermal correction to Enthalpy 0.342593 Eh
Thermal correction to Gibbs Free Energy 0.254628 Eh
Sum of electronic and zero-point Energies -1441.910631 Eh
Sum of electronic and thermal Energies -1441.885183 Eh
Sum of electronic and thermal Enthalpies -1441.884239 Eh
Sum of electronic and thermal Free Energies -1441.972203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7909 3.9759 -1.6273 5.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6250 -166.5296 -171.8752 57.0368 -11.6082 3.0893

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