GENERAL INFO

Title: 000227524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19ClN6
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: -1256.08206604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3390 3.5891 1.2619 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4851 -125.0806 -120.9475 3.7480 0.1215 -0.0713

JOB |

Energies

Energy Value Units
SCF Done: -1256.08206644 Eh
Zero-point correction 0.309563 Eh
Thermal correction to Energy 0.329656 Eh
Thermal correction to Enthalpy 0.330600 Eh
Thermal correction to Gibbs Free Energy 0.258096 Eh
Sum of electronic and zero-point Energies -1255.772503 Eh
Sum of electronic and thermal Energies -1255.752411 Eh
Sum of electronic and thermal Enthalpies -1255.751466 Eh
Sum of electronic and thermal Free Energies -1255.823970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3277 -3.8019 -0.2298 4.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2819 -123.3944 -121.4898 2.7395 1.3131 -1.7835

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