GENERAL INFO

Title: 000233837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138453
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: -1131.13556231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 -1.8563 1.2020 2.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2756 -109.9153 -97.4495 -1.0859 5.5576 -0.3230

JOB |

Energies

Energy Value Units
SCF Done: -1131.13563322 Eh
Zero-point correction 0.260463 Eh
Thermal correction to Energy 0.275836 Eh
Thermal correction to Enthalpy 0.276780 Eh
Thermal correction to Gibbs Free Energy 0.215613 Eh
Sum of electronic and zero-point Energies -1130.875171 Eh
Sum of electronic and thermal Energies -1130.859798 Eh
Sum of electronic and thermal Enthalpies -1130.858853 Eh
Sum of electronic and thermal Free Energies -1130.920021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2480 1.8871 1.1310 2.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5099 -109.3748 -96.6160 -1.9337 -4.1900 0.0623

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