GENERAL INFO

Title: 000242725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F3NO2
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: -851.544331557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9588 -2.3654 -0.0001 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2644 -91.2540 -84.5678 -6.3981 -0.0048 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -851.544337607 Eh
Zero-point correction 0.159752 Eh
Thermal correction to Energy 0.174084 Eh
Thermal correction to Enthalpy 0.175029 Eh
Thermal correction to Gibbs Free Energy 0.117432 Eh
Sum of electronic and zero-point Energies -851.384586 Eh
Sum of electronic and thermal Energies -851.370253 Eh
Sum of electronic and thermal Enthalpies -851.369309 Eh
Sum of electronic and thermal Free Energies -851.426905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9909 2.3107 -0.0001 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1963 -91.0183 -84.5678 -6.7569 0.0047 -0.0001

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