GENERAL INFO

Title: 000247886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8F3NO4
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: -1191.99878323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8387 -2.6749 4.0945 7.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0401 -143.8681 -129.3507 2.6098 -7.7437 -3.6452

JOB |

Energies

Energy Value Units
SCF Done: -1191.99881923 Eh
Zero-point correction 0.194081 Eh
Thermal correction to Energy 0.212234 Eh
Thermal correction to Enthalpy 0.213178 Eh
Thermal correction to Gibbs Free Energy 0.145214 Eh
Sum of electronic and zero-point Energies -1191.804738 Eh
Sum of electronic and thermal Energies -1191.786585 Eh
Sum of electronic and thermal Enthalpies -1191.785641 Eh
Sum of electronic and thermal Free Energies -1191.853605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0187 -1.5227 -4.4122 7.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7213 -144.6543 -128.9676 1.1632 -8.7519 0.6546

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