GENERAL INFO

Title: 000197345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 F 1 N 4 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: -1087.85100993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0049 0.0288 2.5824 2.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5216 -132.4570 -131.4336 15.0233 11.8873 -5.4925

JOB |

Energies

Energy Value Units
SCF Done: -1087.85101317 Eh
Zero-point correction 0.310200 Eh
Thermal correction to Energy 0.331885 Eh
Thermal correction to Enthalpy 0.332829 Eh
Thermal correction to Gibbs Free Energy 0.255605 Eh
Sum of electronic and zero-point Energies -1087.540813 Eh
Sum of electronic and thermal Energies -1087.519129 Eh
Sum of electronic and thermal Enthalpies -1087.518184 Eh
Sum of electronic and thermal Free Energies -1087.595408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9047 -1.3277 2.2582 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2217 -135.2975 -126.9768 19.7358 -2.5158 3.0999

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