GENERAL INFO

Title: 000170247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 2 N 2 O 3
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: -1718.57374530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1060 0.4315 -1.9415 3.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9811 -126.2548 -126.0859 6.8795 -2.0752 8.9560

JOB |

Energies

Energy Value Units
SCF Done: -1718.57374902 Eh
Zero-point correction 0.222186 Eh
Thermal correction to Energy 0.241232 Eh
Thermal correction to Enthalpy 0.242177 Eh
Thermal correction to Gibbs Free Energy 0.173782 Eh
Sum of electronic and zero-point Energies -1718.351563 Eh
Sum of electronic and thermal Energies -1718.332517 Eh
Sum of electronic and thermal Enthalpies -1718.331572 Eh
Sum of electronic and thermal Free Energies -1718.399967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0617 0.1699 2.0492 3.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9024 -122.9608 -128.7225 -6.0997 -4.3003 -8.6189

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