GENERAL INFO

Title: 000009714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 3 N 5
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: -958.072230578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5103 5.7083 0.5374 5.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8676 -88.6672 -107.6797 14.8867 0.8684 0.9463

JOB |

Energies

Energy Value Units
SCF Done: -958.072224977 Eh
Zero-point correction 0.179696 Eh
Thermal correction to Energy 0.193903 Eh
Thermal correction to Enthalpy 0.194847 Eh
Thermal correction to Gibbs Free Energy 0.137677 Eh
Sum of electronic and zero-point Energies -957.892529 Eh
Sum of electronic and thermal Energies -957.878322 Eh
Sum of electronic and thermal Enthalpies -957.877378 Eh
Sum of electronic and thermal Free Energies -957.934548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6990 5.6803 -0.0124 5.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3366 -86.9957 -107.7100 13.9055 0.0176 0.0218

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