GENERAL INFO

Title: 000036274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 6
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: -1176.36992502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7822 2.2402 3.0925 4.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4455 -115.7920 -108.9226 -19.0841 4.9265 5.3167

JOB |

Energies

Energy Value Units
SCF Done: -1176.36992754 Eh
Zero-point correction 0.229024 Eh
Thermal correction to Energy 0.246188 Eh
Thermal correction to Enthalpy 0.247132 Eh
Thermal correction to Gibbs Free Energy 0.183172 Eh
Sum of electronic and zero-point Energies -1176.140904 Eh
Sum of electronic and thermal Energies -1176.123740 Eh
Sum of electronic and thermal Enthalpies -1176.122796 Eh
Sum of electronic and thermal Free Energies -1176.186755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7504 -0.0197 2.8745 4.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3400 -88.2678 -110.0261 -14.5982 8.3311 2.1355

Report data Creative Commons License
This HTML file Creative Commons License