GENERAL INFO

Title: 000207619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1793.70377172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6768 -1.8421 -1.2959 5.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9608 -134.9542 -134.7555 10.1989 13.4595 -3.3499

JOB |

Energies

Energy Value Units
SCF Done: -1793.70373819 Eh
Zero-point correction 0.230667 Eh
Thermal correction to Energy 0.249696 Eh
Thermal correction to Enthalpy 0.250640 Eh
Thermal correction to Gibbs Free Energy 0.180008 Eh
Sum of electronic and zero-point Energies -1793.473071 Eh
Sum of electronic and thermal Energies -1793.454043 Eh
Sum of electronic and thermal Enthalpies -1793.453098 Eh
Sum of electronic and thermal Free Energies -1793.523730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4052 -2.3517 -1.4181 5.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2528 -137.6009 -128.7213 16.3316 3.9299 3.7207

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