GENERAL INFO

Title: 000092099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60269
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: -1830.74688181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3794 6.7995 -1.1263 8.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3802 -120.8551 -133.9751 12.5634 -0.0010 2.5153

JOB |

Energies

Energy Value Units
SCF Done: -1830.74688985 Eh
Zero-point correction 0.226923 Eh
Thermal correction to Energy 0.247198 Eh
Thermal correction to Enthalpy 0.248142 Eh
Thermal correction to Gibbs Free Energy 0.173372 Eh
Sum of electronic and zero-point Energies -1830.519967 Eh
Sum of electronic and thermal Energies -1830.499692 Eh
Sum of electronic and thermal Enthalpies -1830.498748 Eh
Sum of electronic and thermal Free Energies -1830.573517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0746 7.0571 0.5260 8.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0228 -118.5681 -133.6855 -5.3931 -0.4613 -4.1471

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