GENERAL INFO

Title: 000005959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 N 2 O 5
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: -1830.74687540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3774 -6.8202 1.0570 8.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3253 -120.8823 -133.9636 12.4398 0.1590 2.6196

JOB |

Energies

Energy Value Units
SCF Done: -1830.74688920 Eh
Zero-point correction 0.226919 Eh
Thermal correction to Energy 0.247196 Eh
Thermal correction to Enthalpy 0.248140 Eh
Thermal correction to Gibbs Free Energy 0.173346 Eh
Sum of electronic and zero-point Energies -1830.519970 Eh
Sum of electronic and thermal Energies -1830.499693 Eh
Sum of electronic and thermal Enthalpies -1830.498749 Eh
Sum of electronic and thermal Free Energies -1830.573543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0818 7.0624 0.5063 8.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9434 -118.5723 -133.7093 5.3502 0.4207 -4.1775

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