GENERAL INFO

Title: 000009876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 1 F 3 N 2 O 4
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: -1245.08414187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2223 -0.9312 0.7621 1.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9048 -76.1609 -72.4322 -0.4430 3.6299 -1.9157

JOB |

Energies

Energy Value Units
SCF Done: -1245.08413294 Eh
Zero-point correction 0.040836 Eh
Thermal correction to Energy 0.052698 Eh
Thermal correction to Enthalpy 0.053642 Eh
Thermal correction to Gibbs Free Energy 0.000864 Eh
Sum of electronic and zero-point Energies -1245.043297 Eh
Sum of electronic and thermal Energies -1245.031435 Eh
Sum of electronic and thermal Enthalpies -1245.030491 Eh
Sum of electronic and thermal Free Energies -1245.083269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3130 1.1590 0.2361 1.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5041 -72.9674 -76.4876 3.5632 -2.0029 -1.3930

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