GENERAL INFO

Title: 000295958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClNO2
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: -1131.19338217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8709 -0.2280 0.2883 1.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9316 -103.5148 -104.9305 6.5689 -2.7204 0.0380

JOB |

Energies

Energy Value Units
SCF Done: -1131.19336641 Eh
Zero-point correction 0.258838 Eh
Thermal correction to Energy 0.274965 Eh
Thermal correction to Enthalpy 0.275909 Eh
Thermal correction to Gibbs Free Energy 0.213149 Eh
Sum of electronic and zero-point Energies -1130.934529 Eh
Sum of electronic and thermal Energies -1130.918401 Eh
Sum of electronic and thermal Enthalpies -1130.917457 Eh
Sum of electronic and thermal Free Energies -1130.980218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 -0.5046 0.0220 1.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4092 -105.2293 -104.6137 -6.1375 0.1142 -0.0721

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