GENERAL INFO

Title: 000249247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153479
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: -1515.42770625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6482 -1.1474 1.7382 4.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8647 -126.2699 -105.6274 8.2598 -1.6619 7.5876

JOB |

Energies

Energy Value Units
SCF Done: -1515.42765858 Eh
Zero-point correction 0.245745 Eh
Thermal correction to Energy 0.263160 Eh
Thermal correction to Enthalpy 0.264105 Eh
Thermal correction to Gibbs Free Energy 0.195280 Eh
Sum of electronic and zero-point Energies -1515.181913 Eh
Sum of electronic and thermal Energies -1515.164498 Eh
Sum of electronic and thermal Enthalpies -1515.163554 Eh
Sum of electronic and thermal Free Energies -1515.232379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6752 1.2742 -1.5846 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7458 -128.2186 -104.0146 -9.3323 -0.0404 5.0231

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