GENERAL INFO

Title: 000058021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 O 2
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: -1225.71195500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4452 0.2996 0.7458 0.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9499 -112.5849 -117.5169 -12.6643 -8.6875 0.7573

JOB |

Energies

Energy Value Units
SCF Done: -1225.71194202 Eh
Zero-point correction 0.302208 Eh
Thermal correction to Energy 0.322164 Eh
Thermal correction to Enthalpy 0.323108 Eh
Thermal correction to Gibbs Free Energy 0.250787 Eh
Sum of electronic and zero-point Energies -1225.409734 Eh
Sum of electronic and thermal Energies -1225.389778 Eh
Sum of electronic and thermal Enthalpies -1225.388834 Eh
Sum of electronic and thermal Free Energies -1225.461155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4211 -0.4539 -0.6792 0.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5714 -112.1158 -117.4538 14.5057 6.5518 0.0506

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