GENERAL INFO

Title: 000245954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152027
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: -1131.21043299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0128 -0.6624 0.2094 3.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7027 -101.0841 -104.7195 -8.6191 1.5000 -1.3500

JOB |

Energies

Energy Value Units
SCF Done: -1131.21042694 Eh
Zero-point correction 0.257687 Eh
Thermal correction to Energy 0.274674 Eh
Thermal correction to Enthalpy 0.275618 Eh
Thermal correction to Gibbs Free Energy 0.212005 Eh
Sum of electronic and zero-point Energies -1130.952740 Eh
Sum of electronic and thermal Energies -1130.935753 Eh
Sum of electronic and thermal Enthalpies -1130.934809 Eh
Sum of electronic and thermal Free Energies -1130.998422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9556 -0.8922 -0.1636 3.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8886 -99.8808 -104.8504 8.5762 1.0284 1.1932

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