GENERAL INFO

Title: 000245943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8F3NO3
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: -1078.80759257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3128 1.6759 4.6118 4.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5814 -110.6289 -119.6144 -18.2033 19.6833 -0.3761

JOB |

Energies

Energy Value Units
SCF Done: -1078.80753065 Eh
Zero-point correction 0.185584 Eh
Thermal correction to Energy 0.202520 Eh
Thermal correction to Enthalpy 0.203464 Eh
Thermal correction to Gibbs Free Energy 0.137212 Eh
Sum of electronic and zero-point Energies -1078.621946 Eh
Sum of electronic and thermal Energies -1078.605011 Eh
Sum of electronic and thermal Enthalpies -1078.604067 Eh
Sum of electronic and thermal Free Energies -1078.670319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7819 -1.6042 -4.5814 4.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4514 -107.7581 -116.3308 25.7417 4.0275 -2.6134

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