GENERAL INFO

Title: 000149327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 1 N 3 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: -838.607898895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1103 0.6529 -0.0001 3.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5538 -101.4314 -87.5225 9.7111 -0.0111 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -838.607900705 Eh
Zero-point correction 0.196458 Eh
Thermal correction to Energy 0.210950 Eh
Thermal correction to Enthalpy 0.211895 Eh
Thermal correction to Gibbs Free Energy 0.154266 Eh
Sum of electronic and zero-point Energies -838.411443 Eh
Sum of electronic and thermal Energies -838.396950 Eh
Sum of electronic and thermal Enthalpies -838.396006 Eh
Sum of electronic and thermal Free Energies -838.453634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1179 -0.6164 -0.0001 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9856 -101.6975 -87.5225 9.9620 0.0107 -0.0231

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