GENERAL INFO

Title: 000276806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO4
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: -1319.54807290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5375 -2.8200 -2.6826 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0700 -105.9775 -120.6833 -8.9120 7.6217 -8.4018

JOB |

Energies

Energy Value Units
SCF Done: -1319.54806106 Eh
Zero-point correction 0.270853 Eh
Thermal correction to Energy 0.291412 Eh
Thermal correction to Enthalpy 0.292356 Eh
Thermal correction to Gibbs Free Energy 0.216323 Eh
Sum of electronic and zero-point Energies -1319.277208 Eh
Sum of electronic and thermal Energies -1319.256649 Eh
Sum of electronic and thermal Enthalpies -1319.255705 Eh
Sum of electronic and thermal Free Energies -1319.331738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8290 -2.6836 2.6393 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5450 -107.3010 -119.8928 10.3880 7.1887 8.0882

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