GENERAL INFO

Title: 000052973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -718.435166673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3250 1.3365 -0.8852 5.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8136 -69.2472 -76.4678 -0.7681 7.5766 2.4590

JOB |

Energies

Energy Value Units
SCF Done: -718.435139561 Eh
Zero-point correction 0.162270 Eh
Thermal correction to Energy 0.173976 Eh
Thermal correction to Enthalpy 0.174920 Eh
Thermal correction to Gibbs Free Energy 0.123730 Eh
Sum of electronic and zero-point Energies -718.272870 Eh
Sum of electronic and thermal Energies -718.261164 Eh
Sum of electronic and thermal Enthalpies -718.260220 Eh
Sum of electronic and thermal Free Energies -718.311410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3427 0.8243 1.3014 5.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6601 -68.5329 -77.2221 -2.1853 7.2855 0.8665

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