GENERAL INFO

Title: 000131244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 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: -1791.38388985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9062 -0.2319 -0.0006 3.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7577 -131.3577 -128.8950 -4.3970 0.0180 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1791.38396553 Eh
Zero-point correction 0.184636 Eh
Thermal correction to Energy 0.202788 Eh
Thermal correction to Enthalpy 0.203732 Eh
Thermal correction to Gibbs Free Energy 0.136101 Eh
Sum of electronic and zero-point Energies -1791.199329 Eh
Sum of electronic and thermal Energies -1791.181178 Eh
Sum of electronic and thermal Enthalpies -1791.180233 Eh
Sum of electronic and thermal Free Energies -1791.247864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7769 -1.0226 0.0006 3.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5984 -129.5087 -128.8968 6.4568 0.0194 -0.0003

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