GENERAL INFO

Title: 000191422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 F 3 N 2 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: -1212.44127449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3457 -10.2739 1.2286 12.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8441 -151.2127 -136.2406 -2.3075 -6.5998 -3.7225

JOB |

Energies

Energy Value Units
SCF Done: -1212.44124506 Eh
Zero-point correction 0.243914 Eh
Thermal correction to Energy 0.264275 Eh
Thermal correction to Enthalpy 0.265220 Eh
Thermal correction to Gibbs Free Energy 0.191564 Eh
Sum of electronic and zero-point Energies -1212.197331 Eh
Sum of electronic and thermal Energies -1212.176970 Eh
Sum of electronic and thermal Enthalpies -1212.176025 Eh
Sum of electronic and thermal Free Energies -1212.249681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2879 -10.3293 1.1014 12.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5693 -148.1627 -138.7718 2.7814 -6.4866 7.5013

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