GENERAL INFO

Title: 000207140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 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: -1295.15129948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8178 -2.4477 -3.3522 7.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8608 -123.4780 -108.7882 -10.7081 -8.7552 -1.0851

JOB |

Energies

Energy Value Units
SCF Done: -1295.15124941 Eh
Zero-point correction 0.213322 Eh
Thermal correction to Energy 0.229817 Eh
Thermal correction to Enthalpy 0.230762 Eh
Thermal correction to Gibbs Free Energy 0.166105 Eh
Sum of electronic and zero-point Energies -1294.937928 Eh
Sum of electronic and thermal Energies -1294.921432 Eh
Sum of electronic and thermal Enthalpies -1294.920488 Eh
Sum of electronic and thermal Free Energies -1294.985145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4833 -4.2101 1.9884 7.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2490 -120.5124 -110.3560 16.3654 -3.8176 -3.8491

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