GENERAL INFO

Title: 000215640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5F4NO
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: -836.310074928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3700 -4.6638 -1.2956 5.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4661 -78.5904 -80.9630 4.4463 1.0250 0.3218

JOB |

Energies

Energy Value Units
SCF Done: -836.310048037 Eh
Zero-point correction 0.119945 Eh
Thermal correction to Energy 0.132079 Eh
Thermal correction to Enthalpy 0.133023 Eh
Thermal correction to Gibbs Free Energy 0.079542 Eh
Sum of electronic and zero-point Energies -836.190103 Eh
Sum of electronic and thermal Energies -836.177969 Eh
Sum of electronic and thermal Enthalpies -836.177025 Eh
Sum of electronic and thermal Free Energies -836.230506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2552 4.8949 -0.0061 5.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0322 -78.1449 -80.9583 -5.1961 -0.0151 0.0209

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