GENERAL INFO

Title: 000042329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1224.49968846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5296 0.7741 1.2200 1.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9810 -121.7836 -115.6715 10.5861 -0.5344 -2.3743

JOB |

Energies

Energy Value Units
SCF Done: -1224.49971176 Eh
Zero-point correction 0.281612 Eh
Thermal correction to Energy 0.299345 Eh
Thermal correction to Enthalpy 0.300289 Eh
Thermal correction to Gibbs Free Energy 0.234688 Eh
Sum of electronic and zero-point Energies -1224.218100 Eh
Sum of electronic and thermal Energies -1224.200367 Eh
Sum of electronic and thermal Enthalpies -1224.199423 Eh
Sum of electronic and thermal Free Energies -1224.265024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4464 -0.7797 1.2499 1.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1227 -118.7582 -116.0471 12.1867 -0.2708 3.1989

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