GENERAL INFO

Title: 000297477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O3
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: -1180.63016470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7425 0.9478 1.0127 4.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8540 -101.6539 -98.4174 1.6329 -2.1634 6.4928

JOB |

Energies

Energy Value Units
SCF Done: -1180.63015817 Eh
Zero-point correction 0.177359 Eh
Thermal correction to Energy 0.192391 Eh
Thermal correction to Enthalpy 0.193335 Eh
Thermal correction to Gibbs Free Energy 0.131497 Eh
Sum of electronic and zero-point Energies -1180.452799 Eh
Sum of electronic and thermal Energies -1180.437768 Eh
Sum of electronic and thermal Enthalpies -1180.436823 Eh
Sum of electronic and thermal Free Energies -1180.498661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7863 -0.4756 1.1338 4.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0270 -103.8635 -96.6609 2.0431 1.8527 -5.7363

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