GENERAL INFO

Title: 000104457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -801.873977002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9876 -1.7711 -2.1058 3.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4735 -92.4145 -93.6459 0.6553 -5.7255 4.3524

JOB |

Energies

Energy Value Units
SCF Done: -801.873999442 Eh
Zero-point correction 0.215015 Eh
Thermal correction to Energy 0.230967 Eh
Thermal correction to Enthalpy 0.231912 Eh
Thermal correction to Gibbs Free Energy 0.170222 Eh
Sum of electronic and zero-point Energies -801.658984 Eh
Sum of electronic and thermal Energies -801.643032 Eh
Sum of electronic and thermal Enthalpies -801.642088 Eh
Sum of electronic and thermal Free Energies -801.703778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9461 2.0718 1.8554 3.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1443 -91.4705 -94.7251 -0.2117 5.8002 3.7611

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