GENERAL INFO

Title: 000122088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1 N 6 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: -966.506944784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7040 -0.1367 3.9751 4.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6057 -101.2936 -109.4244 -5.2163 -8.6864 4.0452

JOB |

Energies

Energy Value Units
SCF Done: -966.506974871 Eh
Zero-point correction 0.244320 Eh
Thermal correction to Energy 0.261459 Eh
Thermal correction to Enthalpy 0.262403 Eh
Thermal correction to Gibbs Free Energy 0.198655 Eh
Sum of electronic and zero-point Energies -966.262654 Eh
Sum of electronic and thermal Energies -966.245516 Eh
Sum of electronic and thermal Enthalpies -966.244572 Eh
Sum of electronic and thermal Free Energies -966.308320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9187 0.5331 3.8410 4.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2613 -101.3660 -107.8237 -4.1169 7.8469 -5.2699

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