GENERAL INFO

Title: 000133749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 1 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: -1128.78913793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9166 -0.3316 1.8314 2.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7673 -97.9980 -102.9777 15.3298 -4.1989 0.5394

JOB |

Energies

Energy Value Units
SCF Done: -1128.78911906 Eh
Zero-point correction 0.213318 Eh
Thermal correction to Energy 0.229106 Eh
Thermal correction to Enthalpy 0.230050 Eh
Thermal correction to Gibbs Free Energy 0.169290 Eh
Sum of electronic and zero-point Energies -1128.575801 Eh
Sum of electronic and thermal Energies -1128.560013 Eh
Sum of electronic and thermal Enthalpies -1128.559069 Eh
Sum of electronic and thermal Free Energies -1128.619829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9483 -0.3201 1.8172 2.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1936 -94.9473 -103.0773 16.5070 -3.7045 0.9465

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