GENERAL INFO

Title: 000106328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 3 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1064.96828473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0939 -9.2174 1.0803 11.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3345 -89.0968 -115.5356 9.2427 -7.7155 -4.3815

JOB |

Energies

Energy Value Units
SCF Done: -1064.96824620 Eh
Zero-point correction 0.294449 Eh
Thermal correction to Energy 0.314482 Eh
Thermal correction to Enthalpy 0.315426 Eh
Thermal correction to Gibbs Free Energy 0.242040 Eh
Sum of electronic and zero-point Energies -1064.673798 Eh
Sum of electronic and thermal Energies -1064.653764 Eh
Sum of electronic and thermal Enthalpies -1064.652820 Eh
Sum of electronic and thermal Free Energies -1064.726206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6746 9.1688 -0.1302 11.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5247 -89.0213 -115.3064 9.0824 7.2046 2.2813

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