GENERAL INFO

Title: 000294136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190261
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: -1261.60329698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5873 0.9671 -1.2793 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4346 -106.0881 -110.6712 -0.2910 3.4031 14.7233

JOB |

Energies

Energy Value Units
SCF Done: -1261.60329847 Eh
Zero-point correction 0.279668 Eh
Thermal correction to Energy 0.299173 Eh
Thermal correction to Enthalpy 0.300117 Eh
Thermal correction to Gibbs Free Energy 0.227767 Eh
Sum of electronic and zero-point Energies -1261.323630 Eh
Sum of electronic and thermal Energies -1261.304126 Eh
Sum of electronic and thermal Enthalpies -1261.303181 Eh
Sum of electronic and thermal Free Energies -1261.375532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 0.2956 -1.6025 1.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9794 -93.6437 -123.5858 -2.3012 -3.7341 1.3266

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