GENERAL INFO

Title: 000257794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClN2O3
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: -1185.52176397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1824 -2.4762 -1.4533 5.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8348 -101.0595 -102.1328 -5.5570 -5.3446 -6.7359

JOB |

Energies

Energy Value Units
SCF Done: -1185.52169435 Eh
Zero-point correction 0.266880 Eh
Thermal correction to Energy 0.284799 Eh
Thermal correction to Enthalpy 0.285743 Eh
Thermal correction to Gibbs Free Energy 0.221222 Eh
Sum of electronic and zero-point Energies -1185.254814 Eh
Sum of electronic and thermal Energies -1185.236895 Eh
Sum of electronic and thermal Enthalpies -1185.235951 Eh
Sum of electronic and thermal Free Energies -1185.300473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8109 -3.2478 -1.1852 5.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1371 -102.5494 -100.2881 -4.0505 -4.6242 -6.4092

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