GENERAL INFO

Title: 000259100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160516
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: -1052.21563648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8436 0.3813 -0.0095 2.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6145 -125.8900 -138.9324 -3.4729 0.1125 -0.7596

JOB |

Energies

Energy Value Units
SCF Done: -1052.21565638 Eh
Zero-point correction 0.268419 Eh
Thermal correction to Energy 0.287200 Eh
Thermal correction to Enthalpy 0.288145 Eh
Thermal correction to Gibbs Free Energy 0.218243 Eh
Sum of electronic and zero-point Energies -1051.947238 Eh
Sum of electronic and thermal Energies -1051.928456 Eh
Sum of electronic and thermal Enthalpies -1051.927512 Eh
Sum of electronic and thermal Free Energies -1051.997413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8468 0.3566 -0.0104 2.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8953 -125.9099 -138.9696 3.4432 -0.1648 0.2716

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