GENERAL INFO

Title: 000140363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -742.509222703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0592 -2.8543 -0.0046 2.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1000 -68.8092 -67.2553 0.2626 3.8246 -0.0803

JOB |

Energies

Energy Value Units
SCF Done: -742.509220448 Eh
Zero-point correction 0.164258 Eh
Thermal correction to Energy 0.176088 Eh
Thermal correction to Enthalpy 0.177032 Eh
Thermal correction to Gibbs Free Energy 0.126027 Eh
Sum of electronic and zero-point Energies -742.344963 Eh
Sum of electronic and thermal Energies -742.333133 Eh
Sum of electronic and thermal Enthalpies -742.332189 Eh
Sum of electronic and thermal Free Energies -742.383194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 2.8550 -0.0008 2.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9154 -68.5913 -67.4451 -0.0124 -4.1733 -0.0070

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