GENERAL INFO

Title: 000242970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN4
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: -1297.74220358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9606 -2.2816 -3.6320 4.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9807 -123.3772 -114.9678 0.4997 -12.1657 3.5175

JOB |

Energies

Energy Value Units
SCF Done: -1297.74224987 Eh
Zero-point correction 0.302080 Eh
Thermal correction to Energy 0.321029 Eh
Thermal correction to Enthalpy 0.321973 Eh
Thermal correction to Gibbs Free Energy 0.252112 Eh
Sum of electronic and zero-point Energies -1297.440170 Eh
Sum of electronic and thermal Energies -1297.421221 Eh
Sum of electronic and thermal Enthalpies -1297.420277 Eh
Sum of electronic and thermal Free Energies -1297.490138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1778 -3.7495 -1.8522 4.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1511 -118.2276 -118.6001 -3.3937 -7.6962 6.0310

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