GENERAL INFO

Title: 000164185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100650
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: -999.270429173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7811 0.7786 -1.9532 5.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0724 -101.1276 -126.3181 -6.5526 4.5707 9.7814

JOB |

Energies

Energy Value Units
SCF Done: -999.270422731 Eh
Zero-point correction 0.295344 Eh
Thermal correction to Energy 0.314376 Eh
Thermal correction to Enthalpy 0.315320 Eh
Thermal correction to Gibbs Free Energy 0.244900 Eh
Sum of electronic and zero-point Energies -998.975078 Eh
Sum of electronic and thermal Energies -998.956047 Eh
Sum of electronic and thermal Enthalpies -998.955102 Eh
Sum of electronic and thermal Free Energies -999.025523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6541 -0.4871 2.3209 5.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2332 -98.7898 -129.6404 5.6875 -7.3972 5.8431

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