GENERAL INFO

Title: 000259461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O
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: -1165.41093244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4893 4.5279 0.0325 5.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0442 -99.9977 -105.3033 -8.9110 3.4739 -2.8420

JOB |

Energies

Energy Value Units
SCF Done: -1165.41078581 Eh
Zero-point correction 0.267728 Eh
Thermal correction to Energy 0.284003 Eh
Thermal correction to Enthalpy 0.284947 Eh
Thermal correction to Gibbs Free Energy 0.221164 Eh
Sum of electronic and zero-point Energies -1165.143058 Eh
Sum of electronic and thermal Energies -1165.126783 Eh
Sum of electronic and thermal Enthalpies -1165.125839 Eh
Sum of electronic and thermal Free Energies -1165.189621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3887 -4.5254 -0.8431 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7380 -100.1401 -104.1589 -8.0351 -5.4264 3.3951

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