GENERAL INFO

Title: 000250762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20ClN3O2
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: -1242.98808286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6149 -1.4236 0.2081 6.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5482 -125.9297 -118.3012 -13.4656 -2.9765 -3.3640

JOB |

Energies

Energy Value Units
SCF Done: -1242.98807195 Eh
Zero-point correction 0.314306 Eh
Thermal correction to Energy 0.334786 Eh
Thermal correction to Enthalpy 0.335730 Eh
Thermal correction to Gibbs Free Energy 0.262396 Eh
Sum of electronic and zero-point Energies -1242.673766 Eh
Sum of electronic and thermal Energies -1242.653286 Eh
Sum of electronic and thermal Enthalpies -1242.652342 Eh
Sum of electronic and thermal Free Energies -1242.725676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5981 -1.4978 0.2187 6.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4699 -126.2351 -118.0164 -12.3169 -1.2542 -2.9428

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