GENERAL INFO

Title: 000226092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8F7NO2
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: -1174.36797624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7177 -4.7693 -0.0051 4.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8668 -99.4382 -101.4762 -12.0559 -2.1085 -1.0727

JOB |

Energies

Energy Value Units
SCF Done: -1174.36798791 Eh
Zero-point correction 0.157597 Eh
Thermal correction to Energy 0.175491 Eh
Thermal correction to Enthalpy 0.176435 Eh
Thermal correction to Gibbs Free Energy 0.109447 Eh
Sum of electronic and zero-point Energies -1174.210390 Eh
Sum of electronic and thermal Energies -1174.192497 Eh
Sum of electronic and thermal Enthalpies -1174.191553 Eh
Sum of electronic and thermal Free Energies -1174.258541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6301 4.7643 -0.4073 4.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3318 -99.7085 -101.2296 12.3354 0.9917 -0.9769

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