GENERAL INFO

Title: 000043079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 F 3 N 1 O 1
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: -1160.54429904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4639 -5.0294 -1.2786 6.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2623 -119.5427 -136.3299 13.0426 12.8814 9.4556

JOB |

Energies

Energy Value Units
SCF Done: -1160.54427015 Eh
Zero-point correction 0.280608 Eh
Thermal correction to Energy 0.301305 Eh
Thermal correction to Enthalpy 0.302249 Eh
Thermal correction to Gibbs Free Energy 0.227968 Eh
Sum of electronic and zero-point Energies -1160.263662 Eh
Sum of electronic and thermal Energies -1160.242965 Eh
Sum of electronic and thermal Enthalpies -1160.242021 Eh
Sum of electronic and thermal Free Energies -1160.316303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9447 5.4214 -1.3792 6.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8382 -114.3705 -140.5041 -14.4128 -4.8595 -1.2659

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