GENERAL INFO

Title: 000059391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 O 1
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: -1149.36759419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2155 -0.1109 -2.9060 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9996 -105.6401 -111.2658 -4.5912 5.8762 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -1149.36757982 Eh
Zero-point correction 0.277314 Eh
Thermal correction to Energy 0.294210 Eh
Thermal correction to Enthalpy 0.295154 Eh
Thermal correction to Gibbs Free Energy 0.229674 Eh
Sum of electronic and zero-point Energies -1149.090265 Eh
Sum of electronic and thermal Energies -1149.073370 Eh
Sum of electronic and thermal Enthalpies -1149.072426 Eh
Sum of electronic and thermal Free Energies -1149.137906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1797 0.0998 2.9088 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6039 -104.9419 -111.7459 5.9418 5.3156 -0.4513

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