GENERAL INFO

Title: 000177925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104881
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: -1830.75638605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0185 0.9589 -5.2492 9.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4183 -141.6216 -123.4004 3.9276 22.4753 -5.2899

JOB |

Energies

Energy Value Units
SCF Done: -1830.75627483 Eh
Zero-point correction 0.227356 Eh
Thermal correction to Energy 0.247267 Eh
Thermal correction to Enthalpy 0.248211 Eh
Thermal correction to Gibbs Free Energy 0.174537 Eh
Sum of electronic and zero-point Energies -1830.528919 Eh
Sum of electronic and thermal Energies -1830.509008 Eh
Sum of electronic and thermal Enthalpies -1830.508063 Eh
Sum of electronic and thermal Free Energies -1830.581738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6332 -2.2644 5.4201 9.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9732 -141.2210 -122.5649 -3.1627 -18.8596 -10.4474

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