GENERAL INFO

Title: 000099480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63454
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: -836.310265612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6042 -0.6233 -0.0064 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7870 -80.8516 -80.9539 -5.2859 -0.0126 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -836.310254292 Eh
Zero-point correction 0.120112 Eh
Thermal correction to Energy 0.132243 Eh
Thermal correction to Enthalpy 0.133187 Eh
Thermal correction to Gibbs Free Energy 0.079678 Eh
Sum of electronic and zero-point Energies -836.190142 Eh
Sum of electronic and thermal Energies -836.178012 Eh
Sum of electronic and thermal Enthalpies -836.177067 Eh
Sum of electronic and thermal Free Energies -836.230576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5854 0.7494 0.0061 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8904 -81.2030 -80.9535 5.1804 0.0160 -0.0072

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