GENERAL INFO

Title: 000034036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 3 N 1 O 2
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: -736.143131052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9311 3.3412 -1.5278 4.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8469 -76.7620 -64.4386 8.1210 5.3914 2.3192

JOB |

Energies

Energy Value Units
SCF Done: -736.143155567 Eh
Zero-point correction 0.115611 Eh
Thermal correction to Energy 0.128586 Eh
Thermal correction to Enthalpy 0.129531 Eh
Thermal correction to Gibbs Free Energy 0.075740 Eh
Sum of electronic and zero-point Energies -736.027545 Eh
Sum of electronic and thermal Energies -736.014569 Eh
Sum of electronic and thermal Enthalpies -736.013625 Eh
Sum of electronic and thermal Free Energies -736.067416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9935 -2.9951 2.0695 4.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9357 -76.9516 -65.7836 -8.4529 -4.3615 3.9326

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