GENERAL INFO

Title: 000202165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 N 3
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: -1472.28505781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7461 -0.4725 1.0952 1.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7718 -108.7784 -113.8042 -7.2499 3.8685 7.2600

JOB |

Energies

Energy Value Units
SCF Done: -1472.28501201 Eh
Zero-point correction 0.217971 Eh
Thermal correction to Energy 0.233471 Eh
Thermal correction to Enthalpy 0.234416 Eh
Thermal correction to Gibbs Free Energy 0.171100 Eh
Sum of electronic and zero-point Energies -1472.067041 Eh
Sum of electronic and thermal Energies -1472.051541 Eh
Sum of electronic and thermal Enthalpies -1472.050596 Eh
Sum of electronic and thermal Free Energies -1472.113912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6784 -1.2126 0.2218 1.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3208 -117.4730 -103.2679 -9.5383 -3.6880 0.3776

Report data Creative Commons License
This HTML file Creative Commons License