GENERAL INFO

Title: 000146117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -817.597407207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -0.4097 -1.2384 1.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7243 -89.2599 -72.7754 0.0015 -0.0109 -1.7575

JOB |

Energies

Energy Value Units
SCF Done: -817.597429675 Eh
Zero-point correction 0.154370 Eh
Thermal correction to Energy 0.168601 Eh
Thermal correction to Enthalpy 0.169545 Eh
Thermal correction to Gibbs Free Energy 0.113379 Eh
Sum of electronic and zero-point Energies -817.443060 Eh
Sum of electronic and thermal Energies -817.428829 Eh
Sum of electronic and thermal Enthalpies -817.427885 Eh
Sum of electronic and thermal Free Energies -817.484051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -0.6473 1.1320 1.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7268 -89.3259 -72.6593 0.0006 -0.0114 -1.5795

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