GENERAL INFO

Title: 000215112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O4
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: -1333.21872806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5978 -1.9401 2.1842 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0948 -120.4602 -115.8634 3.7515 3.4749 22.1780

JOB |

Energies

Energy Value Units
SCF Done: -1333.21867678 Eh
Zero-point correction 0.217263 Eh
Thermal correction to Energy 0.234873 Eh
Thermal correction to Enthalpy 0.235817 Eh
Thermal correction to Gibbs Free Energy 0.168929 Eh
Sum of electronic and zero-point Energies -1333.001414 Eh
Sum of electronic and thermal Energies -1332.983804 Eh
Sum of electronic and thermal Enthalpies -1332.982860 Eh
Sum of electronic and thermal Free Energies -1333.049748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3733 2.4419 -1.7996 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0868 -126.1525 -112.6026 -3.6134 -9.3992 19.4014

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