GENERAL INFO

Title: 000182284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 F 1 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: -1835.13593092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5920 1.0036 0.6425 4.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7042 -126.4629 -127.7348 -6.1660 -4.6837 -1.0880

JOB |

Energies

Energy Value Units
SCF Done: -1835.13586498 Eh
Zero-point correction 0.158470 Eh
Thermal correction to Energy 0.175731 Eh
Thermal correction to Enthalpy 0.176675 Eh
Thermal correction to Gibbs Free Energy 0.110626 Eh
Sum of electronic and zero-point Energies -1834.977395 Eh
Sum of electronic and thermal Energies -1834.960134 Eh
Sum of electronic and thermal Enthalpies -1834.959190 Eh
Sum of electronic and thermal Free Energies -1835.025239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5266 1.1350 0.8525 4.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5949 -126.8604 -128.0396 -7.1082 -5.6505 -1.1998

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