GENERAL INFO

Title: 000257179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17ClN2O3
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: -1223.61837023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9799 -1.2101 -0.5855 2.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5195 -125.6378 -117.2499 -2.7291 1.1787 -1.7376

JOB |

Energies

Energy Value Units
SCF Done: -1223.61839849 Eh
Zero-point correction 0.274337 Eh
Thermal correction to Energy 0.292837 Eh
Thermal correction to Enthalpy 0.293781 Eh
Thermal correction to Gibbs Free Energy 0.225341 Eh
Sum of electronic and zero-point Energies -1223.344061 Eh
Sum of electronic and thermal Energies -1223.325562 Eh
Sum of electronic and thermal Enthalpies -1223.324618 Eh
Sum of electronic and thermal Free Energies -1223.393058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3526 -0.0038 -0.4394 2.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3419 -119.0700 -116.9673 -7.5309 -0.9416 1.3122

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