GENERAL INFO

Title: 000249675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F3NO3
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: -1155.05598838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5185 -8.2278 0.0011 8.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8588 -129.1751 -127.6425 -4.1861 0.0068 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1155.05598848 Eh
Zero-point correction 0.199943 Eh
Thermal correction to Energy 0.217519 Eh
Thermal correction to Enthalpy 0.218463 Eh
Thermal correction to Gibbs Free Energy 0.152662 Eh
Sum of electronic and zero-point Energies -1154.856046 Eh
Sum of electronic and thermal Energies -1154.838469 Eh
Sum of electronic and thermal Enthalpies -1154.837525 Eh
Sum of electronic and thermal Free Energies -1154.903327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4448 -8.2589 -0.0008 8.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3094 -129.0155 -127.6426 -6.2070 0.0058 0.0010

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