GENERAL INFO

Title: 000155379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 1 F 2 N 1 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: -1052.60440374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2191 -0.6264 0.2985 0.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9322 -57.0291 -57.1065 -0.6554 0.0864 1.0506

JOB |

Energies

Energy Value Units
SCF Done: -1052.60441765 Eh
Zero-point correction 0.027617 Eh
Thermal correction to Energy 0.036664 Eh
Thermal correction to Enthalpy 0.037608 Eh
Thermal correction to Gibbs Free Energy -0.008149 Eh
Sum of electronic and zero-point Energies -1052.576801 Eh
Sum of electronic and thermal Energies -1052.567754 Eh
Sum of electronic and thermal Enthalpies -1052.566810 Eh
Sum of electronic and thermal Free Energies -1052.612567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2901 -0.6675 -0.0025 0.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0122 -58.0980 -56.2526 -0.0106 -0.0542 0.5618

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