GENERAL INFO

Title: 000029893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 4 N 4
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: -1195.78329936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0870 -6.4438 1.3390 8.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8233 -102.6300 -132.1093 -27.7572 5.9473 -3.6644

JOB |

Energies

Energy Value Units
SCF Done: -1195.78333843 Eh
Zero-point correction 0.248417 Eh
Thermal correction to Energy 0.269439 Eh
Thermal correction to Enthalpy 0.270383 Eh
Thermal correction to Gibbs Free Energy 0.195632 Eh
Sum of electronic and zero-point Energies -1195.534921 Eh
Sum of electronic and thermal Energies -1195.513900 Eh
Sum of electronic and thermal Enthalpies -1195.512956 Eh
Sum of electronic and thermal Free Energies -1195.587706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8509 6.7867 -0.2402 8.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1058 -100.6182 -132.8457 26.6131 -3.6134 0.9178

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