GENERAL INFO

Title: 000147056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1333.13868246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4286 2.6600 -0.4268 9.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0381 -113.4623 -116.0482 4.8728 -0.4107 3.7012

JOB |

Energies

Energy Value Units
SCF Done: -1333.13867760 Eh
Zero-point correction 0.214015 Eh
Thermal correction to Energy 0.232635 Eh
Thermal correction to Enthalpy 0.233579 Eh
Thermal correction to Gibbs Free Energy 0.166219 Eh
Sum of electronic and zero-point Energies -1332.924662 Eh
Sum of electronic and thermal Energies -1332.906043 Eh
Sum of electronic and thermal Enthalpies -1332.905099 Eh
Sum of electronic and thermal Free Energies -1332.972458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4072 2.7592 0.2176 9.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2197 -114.0940 -115.6680 4.6750 1.6554 3.2550

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