GENERAL INFO

Title: 000205903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F3NO4
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: -1231.41614456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9109 -1.2960 -1.0994 2.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3691 -122.3222 -130.0286 15.9200 4.5753 -3.9028

JOB |

Energies

Energy Value Units
SCF Done: -1231.41617043 Eh
Zero-point correction 0.225133 Eh
Thermal correction to Energy 0.244112 Eh
Thermal correction to Enthalpy 0.245056 Eh
Thermal correction to Gibbs Free Energy 0.176879 Eh
Sum of electronic and zero-point Energies -1231.191037 Eh
Sum of electronic and thermal Energies -1231.172058 Eh
Sum of electronic and thermal Enthalpies -1231.171114 Eh
Sum of electronic and thermal Free Energies -1231.239292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9650 1.1195 -1.1938 2.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2372 -119.8047 -130.5132 15.2452 -5.0874 3.7820

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