GENERAL INFO

Title: 000034252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 5 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: -802.598727084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4979 -0.6372 -1.1531 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6736 -66.7976 -69.2085 -0.7806 2.0938 2.4005

JOB |

Energies

Energy Value Units
SCF Done: -802.598774051 Eh
Zero-point correction 0.129743 Eh
Thermal correction to Energy 0.141414 Eh
Thermal correction to Enthalpy 0.142358 Eh
Thermal correction to Gibbs Free Energy 0.091198 Eh
Sum of electronic and zero-point Energies -802.469031 Eh
Sum of electronic and thermal Energies -802.457360 Eh
Sum of electronic and thermal Enthalpies -802.456416 Eh
Sum of electronic and thermal Free Energies -802.507576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5405 -0.7408 -0.9421 3.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7554 -66.4984 -69.2359 -0.6533 2.0857 2.1728

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