GENERAL INFO

Title: 000146152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 F 1 N 2 O 5
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: -1471.82993552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8057 -0.5367 -0.3077 6.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3409 -133.0511 -124.7408 -5.6408 5.5473 10.9003

JOB |

Energies

Energy Value Units
SCF Done: -1471.82998183 Eh
Zero-point correction 0.253595 Eh
Thermal correction to Energy 0.273505 Eh
Thermal correction to Enthalpy 0.274449 Eh
Thermal correction to Gibbs Free Energy 0.202851 Eh
Sum of electronic and zero-point Energies -1471.576387 Eh
Sum of electronic and thermal Energies -1471.556477 Eh
Sum of electronic and thermal Enthalpies -1471.555533 Eh
Sum of electronic and thermal Free Energies -1471.627131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8185 -0.4617 -0.0418 6.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6354 -134.5200 -123.1990 -4.6064 4.2352 10.2017

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