GENERAL INFO

Title: 000266337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10F3NO3
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: -1080.13420489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5830 -0.3381 -0.2524 1.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9791 -114.1321 -116.0834 9.3652 -2.8751 -0.0892

JOB |

Energies

Energy Value Units
SCF Done: -1080.13421068 Eh
Zero-point correction 0.209874 Eh
Thermal correction to Energy 0.226946 Eh
Thermal correction to Enthalpy 0.227890 Eh
Thermal correction to Gibbs Free Energy 0.163004 Eh
Sum of electronic and zero-point Energies -1079.924337 Eh
Sum of electronic and thermal Energies -1079.907264 Eh
Sum of electronic and thermal Enthalpies -1079.906320 Eh
Sum of electronic and thermal Free Energies -1079.971207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5718 0.3281 0.3229 1.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4760 -113.5811 -116.0898 -9.9634 0.9953 0.3093

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