GENERAL INFO

Title: 000293036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2O3
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: -1221.10914214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2469 3.7667 0.7150 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7480 -116.6411 -104.1477 -4.4337 -4.6684 6.2089

JOB |

Energies

Energy Value Units
SCF Done: -1221.10912231 Eh
Zero-point correction 0.229921 Eh
Thermal correction to Energy 0.246488 Eh
Thermal correction to Enthalpy 0.247432 Eh
Thermal correction to Gibbs Free Energy 0.181804 Eh
Sum of electronic and zero-point Energies -1220.879201 Eh
Sum of electronic and thermal Energies -1220.862634 Eh
Sum of electronic and thermal Enthalpies -1220.861690 Eh
Sum of electronic and thermal Free Energies -1220.927318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2027 -3.6219 -1.3342 4.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1098 -117.6086 -102.4158 5.3675 5.4084 4.2709

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