GENERAL INFO

Title: 000286542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16ClN3O
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: -1051.20460556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9376 5.7393 -1.1715 5.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1947 -106.3912 -87.7321 12.4733 4.7111 10.0315

JOB |

Energies

Energy Value Units
SCF Done: -1051.20459015 Eh
Zero-point correction 0.247832 Eh
Thermal correction to Energy 0.263788 Eh
Thermal correction to Enthalpy 0.264732 Eh
Thermal correction to Gibbs Free Energy 0.204445 Eh
Sum of electronic and zero-point Energies -1050.956758 Eh
Sum of electronic and thermal Energies -1050.940802 Eh
Sum of electronic and thermal Enthalpies -1050.939858 Eh
Sum of electronic and thermal Free Energies -1051.000145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8970 -5.5582 -0.8348 5.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7002 -112.6432 -85.9283 -0.6760 -8.8272 -5.0831

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