GENERAL INFO

Title: 000169811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102693
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: -1212.50798438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8606 -0.0530 0.5768 7.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6428 -125.9915 -140.0323 1.3283 2.0570 -3.5810

JOB |

Energies

Energy Value Units
SCF Done: -1212.50799202 Eh
Zero-point correction 0.246176 Eh
Thermal correction to Energy 0.265665 Eh
Thermal correction to Enthalpy 0.266610 Eh
Thermal correction to Gibbs Free Energy 0.194858 Eh
Sum of electronic and zero-point Energies -1212.261816 Eh
Sum of electronic and thermal Energies -1212.242327 Eh
Sum of electronic and thermal Enthalpies -1212.241382 Eh
Sum of electronic and thermal Free Energies -1212.313134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8676 -0.1082 0.4594 7.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7115 -125.6820 -140.4015 -0.1215 -2.1726 2.9663

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