GENERAL INFO

Title: 000126550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 F 1 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: -1319.34713092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 0.1010 0.7466 0.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4125 -123.6602 -103.1709 -14.2015 15.1753 0.5432

JOB |

Energies

Energy Value Units
SCF Done: -1319.34711286 Eh
Zero-point correction 0.214574 Eh
Thermal correction to Energy 0.231826 Eh
Thermal correction to Enthalpy 0.232771 Eh
Thermal correction to Gibbs Free Energy 0.165593 Eh
Sum of electronic and zero-point Energies -1319.132539 Eh
Sum of electronic and thermal Energies -1319.115286 Eh
Sum of electronic and thermal Enthalpies -1319.114342 Eh
Sum of electronic and thermal Free Energies -1319.181520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 -0.4700 0.5859 0.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2846 -111.8875 -112.5259 -22.9959 -3.1987 -9.1683

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