GENERAL INFO

Title: 000141336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 F 4 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: -782.934455398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9827 -0.5163 0.9776 4.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2487 -82.8098 -76.7809 0.5359 1.6546 0.3740

JOB |

Energies

Energy Value Units
SCF Done: -782.934477091 Eh
Zero-point correction 0.210450 Eh
Thermal correction to Energy 0.226287 Eh
Thermal correction to Enthalpy 0.227232 Eh
Thermal correction to Gibbs Free Energy 0.165058 Eh
Sum of electronic and zero-point Energies -782.724028 Eh
Sum of electronic and thermal Energies -782.708190 Eh
Sum of electronic and thermal Enthalpies -782.707246 Eh
Sum of electronic and thermal Free Energies -782.769419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9729 -0.6042 -0.9670 4.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2469 -82.8595 -76.8241 -0.2845 1.8550 -0.0049

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