GENERAL INFO

Title: 000037329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 4 N 1 O 1
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: -836.309735044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 3.0090 0.0064 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3411 -73.4507 -80.9352 -2.1231 -0.0075 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -836.309732784 Eh
Zero-point correction 0.119882 Eh
Thermal correction to Energy 0.132051 Eh
Thermal correction to Enthalpy 0.132995 Eh
Thermal correction to Gibbs Free Energy 0.079323 Eh
Sum of electronic and zero-point Energies -836.189851 Eh
Sum of electronic and thermal Energies -836.177682 Eh
Sum of electronic and thermal Enthalpies -836.176738 Eh
Sum of electronic and thermal Free Energies -836.230410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7126 3.0332 -0.0084 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8072 -73.6320 -80.9351 2.0586 -0.0069 0.0036

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