GENERAL INFO

Title: 000009574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 3 N 3
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: -1003.21132871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4120 -0.1160 -0.4237 7.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3708 -110.9050 -116.8387 -0.4766 -1.5321 2.5569

JOB |

Energies

Energy Value Units
SCF Done: -1003.21133620 Eh
Zero-point correction 0.233077 Eh
Thermal correction to Energy 0.251505 Eh
Thermal correction to Enthalpy 0.252449 Eh
Thermal correction to Gibbs Free Energy 0.184576 Eh
Sum of electronic and zero-point Energies -1002.978259 Eh
Sum of electronic and thermal Energies -1002.959831 Eh
Sum of electronic and thermal Enthalpies -1002.958887 Eh
Sum of electronic and thermal Free Energies -1003.026760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4157 0.2861 0.2272 7.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8436 -110.6483 -117.0971 1.3265 0.4627 2.2732

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