GENERAL INFO

Title: 000259097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13FN2O2
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: -1052.20203060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0562 -1.5998 0.4881 1.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8236 -130.0092 -140.1606 -12.6673 -11.0865 -8.0425

JOB |

Energies

Energy Value Units
SCF Done: -1052.20206514 Eh
Zero-point correction 0.268228 Eh
Thermal correction to Energy 0.287039 Eh
Thermal correction to Enthalpy 0.287984 Eh
Thermal correction to Gibbs Free Energy 0.218818 Eh
Sum of electronic and zero-point Energies -1051.933837 Eh
Sum of electronic and thermal Energies -1051.915026 Eh
Sum of electronic and thermal Enthalpies -1051.914082 Eh
Sum of electronic and thermal Free Energies -1051.983247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 -1.5836 -0.5412 1.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1853 -130.0064 -140.7093 13.1665 -7.5702 9.1057

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