GENERAL INFO

Title: 000212656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O3
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: -1259.25696871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2185 -2.6144 -1.0848 4.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4449 -110.0195 -116.5963 16.0083 3.6637 13.7573

JOB |

Energies

Energy Value Units
SCF Done: -1259.25699831 Eh
Zero-point correction 0.233992 Eh
Thermal correction to Energy 0.251508 Eh
Thermal correction to Enthalpy 0.252453 Eh
Thermal correction to Gibbs Free Energy 0.188121 Eh
Sum of electronic and zero-point Energies -1259.023006 Eh
Sum of electronic and thermal Energies -1259.005490 Eh
Sum of electronic and thermal Enthalpies -1259.004546 Eh
Sum of electronic and thermal Free Energies -1259.068877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4518 2.5156 -0.3478 4.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6355 -101.5751 -121.8595 15.2226 -0.3542 -12.1518

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