GENERAL INFO

Title: 000036337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 F 1 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: -1128.52160489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7020 -5.6282 -1.7544 6.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5132 -140.2766 -137.2590 -5.3689 -4.4196 -2.5865

JOB |

Energies

Energy Value Units
SCF Done: -1128.52158200 Eh
Zero-point correction 0.292831 Eh
Thermal correction to Energy 0.312519 Eh
Thermal correction to Enthalpy 0.313463 Eh
Thermal correction to Gibbs Free Energy 0.244362 Eh
Sum of electronic and zero-point Energies -1128.228751 Eh
Sum of electronic and thermal Energies -1128.209063 Eh
Sum of electronic and thermal Enthalpies -1128.208119 Eh
Sum of electronic and thermal Free Energies -1128.277220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8647 5.6229 1.3812 6.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9383 -140.9485 -136.5301 5.2797 3.8667 -2.0687

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