GENERAL INFO

Title: 000003461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 2 N 3 O 4
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: -1013.22258188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 1.4005 4.0048 4.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9988 -108.3074 -110.0970 -27.2495 -17.0734 1.3488

JOB |

Energies

Energy Value Units
SCF Done: -1013.22262325 Eh
Zero-point correction 0.209420 Eh
Thermal correction to Energy 0.226505 Eh
Thermal correction to Enthalpy 0.227449 Eh
Thermal correction to Gibbs Free Energy 0.163495 Eh
Sum of electronic and zero-point Energies -1013.013203 Eh
Sum of electronic and thermal Energies -1012.996118 Eh
Sum of electronic and thermal Enthalpies -1012.995174 Eh
Sum of electronic and thermal Free Energies -1013.059128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8791 0.1458 -4.2291 4.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8116 -110.6620 -110.0078 20.1561 -24.4647 -0.3380

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