GENERAL INFO

Title: 000241811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12FNO3
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: -1034.03236391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9558 -2.5392 0.0008 2.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1591 -116.6290 -130.0191 6.1088 -0.0010 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1034.03236394 Eh
Zero-point correction 0.248944 Eh
Thermal correction to Energy 0.267329 Eh
Thermal correction to Enthalpy 0.268273 Eh
Thermal correction to Gibbs Free Energy 0.200596 Eh
Sum of electronic and zero-point Energies -1033.783420 Eh
Sum of electronic and thermal Energies -1033.765035 Eh
Sum of electronic and thermal Enthalpies -1033.764091 Eh
Sum of electronic and thermal Free Energies -1033.831768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9599 2.5376 0.0000 2.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4005 -116.4744 -130.0191 -6.3452 -0.0010 0.0006

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