GENERAL INFO

Title: 000231941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O
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: -1108.91716583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8059 0.0807 -1.8080 2.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6945 -87.4164 -101.3747 -3.0826 8.0153 -4.8923

JOB |

Energies

Energy Value Units
SCF Done: -1108.91716702 Eh
Zero-point correction 0.226026 Eh
Thermal correction to Energy 0.241593 Eh
Thermal correction to Enthalpy 0.242537 Eh
Thermal correction to Gibbs Free Energy 0.181210 Eh
Sum of electronic and zero-point Energies -1108.691142 Eh
Sum of electronic and thermal Energies -1108.675574 Eh
Sum of electronic and thermal Enthalpies -1108.674630 Eh
Sum of electronic and thermal Free Energies -1108.735957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8120 0.2248 1.7894 2.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1404 -87.0164 -101.9342 4.4850 8.5040 3.9103

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