GENERAL INFO

Title: 000126735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 F 1 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: -1026.03533677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 -1.2440 1.3462 1.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3687 -149.5193 -126.6496 -7.0792 -3.1204 6.8251

JOB |

Energies

Energy Value Units
SCF Done: -1026.03532702 Eh
Zero-point correction 0.231992 Eh
Thermal correction to Energy 0.250875 Eh
Thermal correction to Enthalpy 0.251819 Eh
Thermal correction to Gibbs Free Energy 0.181767 Eh
Sum of electronic and zero-point Energies -1025.803335 Eh
Sum of electronic and thermal Energies -1025.784452 Eh
Sum of electronic and thermal Enthalpies -1025.783508 Eh
Sum of electronic and thermal Free Energies -1025.853560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0850 1.3496 1.2405 1.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8222 -150.3179 -125.5944 -5.9752 1.9403 -5.2655

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