GENERAL INFO

Title: 000299834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O3
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: -1261.50113307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5970 3.5520 -0.2398 7.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0267 -121.0966 -113.5014 -7.2350 9.4438 2.8282

JOB |

Energies

Energy Value Units
SCF Done: -1261.50109219 Eh
Zero-point correction 0.278387 Eh
Thermal correction to Energy 0.297413 Eh
Thermal correction to Enthalpy 0.298357 Eh
Thermal correction to Gibbs Free Energy 0.226667 Eh
Sum of electronic and zero-point Energies -1261.222706 Eh
Sum of electronic and thermal Energies -1261.203679 Eh
Sum of electronic and thermal Enthalpies -1261.202735 Eh
Sum of electronic and thermal Free Energies -1261.274425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3989 -3.9052 0.0310 7.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5598 -119.4236 -112.8958 5.1278 -8.6463 1.4936

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