GENERAL INFO

Title: 000266690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O4
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: -1374.85051801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8194 0.7917 -2.7377 3.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6739 -119.7838 -120.3933 -9.6006 3.3355 2.0090

JOB |

Energies

Energy Value Units
SCF Done: -1374.85050244 Eh
Zero-point correction 0.288668 Eh
Thermal correction to Energy 0.310253 Eh
Thermal correction to Enthalpy 0.311197 Eh
Thermal correction to Gibbs Free Energy 0.232050 Eh
Sum of electronic and zero-point Energies -1374.561834 Eh
Sum of electronic and thermal Energies -1374.540250 Eh
Sum of electronic and thermal Enthalpies -1374.539305 Eh
Sum of electronic and thermal Free Energies -1374.618453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3910 -1.7858 -2.5115 3.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8165 -112.2599 -121.4305 -3.8236 -5.2025 -1.0577

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