GENERAL INFO

Title: 000036265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 F 1 N 1 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: -999.260378532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3879 2.3924 1.3760 3.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4797 -135.9156 -124.4661 -10.8209 4.6970 1.3880

JOB |

Energies

Energy Value Units
SCF Done: -999.260326669 Eh
Zero-point correction 0.293941 Eh
Thermal correction to Energy 0.313664 Eh
Thermal correction to Enthalpy 0.314608 Eh
Thermal correction to Gibbs Free Energy 0.243858 Eh
Sum of electronic and zero-point Energies -998.966386 Eh
Sum of electronic and thermal Energies -998.946663 Eh
Sum of electronic and thermal Enthalpies -998.945718 Eh
Sum of electronic and thermal Free Energies -999.016468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0995 -2.4257 1.7402 3.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1365 -134.6875 -124.8812 -11.7320 -3.8127 -0.4154

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