GENERAL INFO

Title: 000005172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1029.66503203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3301 0.5326 0.4981 6.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1849 -126.4536 -124.8758 7.3805 -1.0132 -9.9747

JOB |

Energies

Energy Value Units
SCF Done: -1029.66500256 Eh
Zero-point correction 0.302404 Eh
Thermal correction to Energy 0.321237 Eh
Thermal correction to Enthalpy 0.322181 Eh
Thermal correction to Gibbs Free Energy 0.254105 Eh
Sum of electronic and zero-point Energies -1029.362599 Eh
Sum of electronic and thermal Energies -1029.343766 Eh
Sum of electronic and thermal Enthalpies -1029.342822 Eh
Sum of electronic and thermal Free Energies -1029.410898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3497 0.5353 0.0299 6.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7099 -124.4271 -127.2529 8.8514 -1.4192 -9.2291

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