GENERAL INFO

Title: 000215313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClF3NO4
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: -1730.02131337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0302 -9.5849 0.3327 12.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0736 -137.7903 -153.1261 3.2766 -0.2217 -1.5329

JOB |

Energies

Energy Value Units
SCF Done: -1730.02128678 Eh
Zero-point correction 0.243548 Eh
Thermal correction to Energy 0.266196 Eh
Thermal correction to Enthalpy 0.267141 Eh
Thermal correction to Gibbs Free Energy 0.187986 Eh
Sum of electronic and zero-point Energies -1729.777739 Eh
Sum of electronic and thermal Energies -1729.755090 Eh
Sum of electronic and thermal Enthalpies -1729.754146 Eh
Sum of electronic and thermal Free Energies -1729.833301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7421 9.8247 -0.0677 12.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3901 -133.3685 -153.2524 -3.1627 -0.7861 0.2842

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