GENERAL INFO

Title: 000009838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1042.49372826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4708 0.0066 0.4881 11.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6981 -126.1101 -110.5339 -0.3108 -1.5252 -5.6569

JOB |

Energies

Energy Value Units
SCF Done: -1042.49374420 Eh
Zero-point correction 0.261665 Eh
Thermal correction to Energy 0.281125 Eh
Thermal correction to Enthalpy 0.282069 Eh
Thermal correction to Gibbs Free Energy 0.210745 Eh
Sum of electronic and zero-point Energies -1042.232079 Eh
Sum of electronic and thermal Energies -1042.212620 Eh
Sum of electronic and thermal Enthalpies -1042.211675 Eh
Sum of electronic and thermal Free Energies -1042.282999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4709 0.4495 -0.1289 11.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3404 -108.6978 -127.9459 -1.3982 0.9626 0.0274

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