GENERAL INFO

Title: 000259502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO
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: -1515.38418623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7695 -2.0614 -1.0458 5.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2074 -105.2511 -114.1310 2.2410 0.1772 0.7345

JOB |

Energies

Energy Value Units
SCF Done: -1515.38424231 Eh
Zero-point correction 0.247271 Eh
Thermal correction to Energy 0.262759 Eh
Thermal correction to Enthalpy 0.263703 Eh
Thermal correction to Gibbs Free Energy 0.201948 Eh
Sum of electronic and zero-point Energies -1515.136972 Eh
Sum of electronic and thermal Energies -1515.121483 Eh
Sum of electronic and thermal Enthalpies -1515.120539 Eh
Sum of electronic and thermal Free Energies -1515.182294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9048 -1.5988 -1.2170 5.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0917 -113.0006 -106.3408 -2.2934 -2.4672 2.2677

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