GENERAL INFO

Title: 000206611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH3ClN2O2
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: -759.334293121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9251 -2.3845 -0.7362 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0657 -40.3790 -40.9971 1.8923 1.1912 0.1499

JOB |

Energies

Energy Value Units
SCF Done: -759.334300049 Eh
Zero-point correction 0.053324 Eh
Thermal correction to Energy 0.060002 Eh
Thermal correction to Enthalpy 0.060946 Eh
Thermal correction to Gibbs Free Energy 0.022060 Eh
Sum of electronic and zero-point Energies -759.280976 Eh
Sum of electronic and thermal Energies -759.274298 Eh
Sum of electronic and thermal Enthalpies -759.273354 Eh
Sum of electronic and thermal Free Energies -759.312240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9503 3.2498 0.6481 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2622 -39.3439 -41.1078 0.4884 -0.8717 0.4432

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