GENERAL INFO

Title: 000178036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 F 1 N 4 O 1
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: -1087.55866520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5796 0.4702 2.0779 3.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5546 -176.0887 -123.6148 8.6083 0.9225 7.8524

JOB |

Energies

Energy Value Units
SCF Done: -1087.55870941 Eh
Zero-point correction 0.294040 Eh
Thermal correction to Energy 0.314906 Eh
Thermal correction to Enthalpy 0.315850 Eh
Thermal correction to Gibbs Free Energy 0.240912 Eh
Sum of electronic and zero-point Energies -1087.264669 Eh
Sum of electronic and thermal Energies -1087.243804 Eh
Sum of electronic and thermal Enthalpies -1087.242860 Eh
Sum of electronic and thermal Free Energies -1087.317798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6187 0.0094 2.0827 3.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1307 -176.4138 -122.5948 8.7586 1.8697 -0.6659

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