GENERAL INFO

Title: 000064064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 N 2 O 1
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: -861.696456108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1987 -0.4621 1.7906 1.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6010 -117.7161 -105.7791 -0.8287 2.5787 -2.3961

JOB |

Energies

Energy Value Units
SCF Done: -861.696407399 Eh
Zero-point correction 0.224416 Eh
Thermal correction to Energy 0.239406 Eh
Thermal correction to Enthalpy 0.240351 Eh
Thermal correction to Gibbs Free Energy 0.180873 Eh
Sum of electronic and zero-point Energies -861.471991 Eh
Sum of electronic and thermal Energies -861.457001 Eh
Sum of electronic and thermal Enthalpies -861.456057 Eh
Sum of electronic and thermal Free Energies -861.515534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2095 0.2661 1.8287 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6178 -118.1218 -105.3672 0.1868 -2.7657 0.9145

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