GENERAL INFO

Title: 000210806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN3
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: -1089.01546655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4766 0.6938 -0.3036 1.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7058 -98.1694 -103.6435 -1.0050 -0.9525 5.1528

JOB |

Energies

Energy Value Units
SCF Done: -1089.01546192 Eh
Zero-point correction 0.237160 Eh
Thermal correction to Energy 0.253063 Eh
Thermal correction to Enthalpy 0.254008 Eh
Thermal correction to Gibbs Free Energy 0.193376 Eh
Sum of electronic and zero-point Energies -1088.778302 Eh
Sum of electronic and thermal Energies -1088.762398 Eh
Sum of electronic and thermal Enthalpies -1088.761454 Eh
Sum of electronic and thermal Free Energies -1088.822086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4829 -0.6774 0.3100 1.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3258 -98.2322 -103.8357 1.5702 0.7268 5.1306

Report data Creative Commons License
This HTML file Creative Commons License