GENERAL INFO

Title: 000295109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClF3NO3
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: -1615.63448654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1253 -2.8354 -2.2907 7.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0685 -143.6333 -129.3132 -10.7000 -7.9411 1.6378

JOB |

Energies

Energy Value Units
SCF Done: -1615.63447294 Eh
Zero-point correction 0.211757 Eh
Thermal correction to Energy 0.231791 Eh
Thermal correction to Enthalpy 0.232735 Eh
Thermal correction to Gibbs Free Energy 0.159289 Eh
Sum of electronic and zero-point Energies -1615.422716 Eh
Sum of electronic and thermal Energies -1615.402682 Eh
Sum of electronic and thermal Enthalpies -1615.401738 Eh
Sum of electronic and thermal Free Energies -1615.475184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4190 3.0485 -0.5523 7.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8183 -133.4020 -138.4678 15.0699 -3.1036 7.7536

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