GENERAL INFO

Title: 000005164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 1 N 6
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: -1124.23404349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0409 -1.0006 -0.4112 5.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2715 -143.4473 -139.3357 8.6348 -4.8134 7.1206

JOB |

Energies

Energy Value Units
SCF Done: -1124.23400908 Eh
Zero-point correction 0.349543 Eh
Thermal correction to Energy 0.370859 Eh
Thermal correction to Enthalpy 0.371803 Eh
Thermal correction to Gibbs Free Energy 0.297054 Eh
Sum of electronic and zero-point Energies -1123.884466 Eh
Sum of electronic and thermal Energies -1123.863151 Eh
Sum of electronic and thermal Enthalpies -1123.862206 Eh
Sum of electronic and thermal Free Energies -1123.936955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1352 0.4488 0.0461 5.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0565 -139.6576 -142.4131 5.0478 8.1606 -6.9761

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