GENERAL INFO

Title: 000293389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15F6NO2
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: -1231.05078349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9157 -1.0812 -1.1530 2.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4507 -116.3745 -123.1232 4.7186 -3.6743 7.4414

JOB |

Energies

Energy Value Units
SCF Done: -1231.05083552 Eh
Zero-point correction 0.253547 Eh
Thermal correction to Energy 0.276066 Eh
Thermal correction to Enthalpy 0.277010 Eh
Thermal correction to Gibbs Free Energy 0.201246 Eh
Sum of electronic and zero-point Energies -1230.797288 Eh
Sum of electronic and thermal Energies -1230.774770 Eh
Sum of electronic and thermal Enthalpies -1230.773826 Eh
Sum of electronic and thermal Free Energies -1230.849589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9044 1.1359 -1.1187 2.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3743 -114.3439 -124.3582 4.0651 4.0652 -6.3071

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