GENERAL INFO

Title: 000183987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 1 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: -1091.45872516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6482 0.1064 0.9294 5.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2775 -125.7032 -136.1932 4.9319 -4.9434 0.3131

JOB |

Energies

Energy Value Units
SCF Done: -1091.45869229 Eh
Zero-point correction 0.294371 Eh
Thermal correction to Energy 0.314055 Eh
Thermal correction to Enthalpy 0.314999 Eh
Thermal correction to Gibbs Free Energy 0.243797 Eh
Sum of electronic and zero-point Energies -1091.164321 Eh
Sum of electronic and thermal Energies -1091.144637 Eh
Sum of electronic and thermal Enthalpies -1091.143693 Eh
Sum of electronic and thermal Free Energies -1091.214896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6798 -0.6912 0.1930 5.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7945 -125.2723 -136.7773 3.7402 -5.2549 2.6453

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