GENERAL INFO

Title: 000042325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31954
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: -1224.51130232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0393 -0.0432 -0.2416 1.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4015 -118.8851 -113.2235 10.5615 1.9359 9.5724

JOB |

Energies

Energy Value Units
SCF Done: -1224.51134174 Eh
Zero-point correction 0.281436 Eh
Thermal correction to Energy 0.299624 Eh
Thermal correction to Enthalpy 0.300568 Eh
Thermal correction to Gibbs Free Energy 0.233951 Eh
Sum of electronic and zero-point Energies -1224.229905 Eh
Sum of electronic and thermal Energies -1224.211718 Eh
Sum of electronic and thermal Enthalpies -1224.210774 Eh
Sum of electronic and thermal Free Energies -1224.277390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0317 -0.1369 -0.2387 1.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9880 -115.3993 -113.0040 11.1587 -0.4284 -9.8070

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