GENERAL INFO

Title: 000286163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O3
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: -1257.96564051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9472 3.1021 -2.1512 6.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7183 -123.8085 -114.0573 12.1394 -3.5799 2.2305

JOB |

Energies

Energy Value Units
SCF Done: -1257.96562948 Eh
Zero-point correction 0.213412 Eh
Thermal correction to Energy 0.229415 Eh
Thermal correction to Enthalpy 0.230360 Eh
Thermal correction to Gibbs Free Energy 0.168282 Eh
Sum of electronic and zero-point Energies -1257.752217 Eh
Sum of electronic and thermal Energies -1257.736214 Eh
Sum of electronic and thermal Enthalpies -1257.735270 Eh
Sum of electronic and thermal Free Energies -1257.797348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4719 4.2553 0.7885 6.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4803 -118.9173 -113.5415 -14.7308 -0.5213 0.6211

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