GENERAL INFO

Title: 000285872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN4
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: -1219.26704297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8522 2.5738 1.9501 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5182 -115.0304 -117.0473 15.4097 2.1259 -0.3256

JOB |

Energies

Energy Value Units
SCF Done: -1219.26697986 Eh
Zero-point correction 0.246852 Eh
Thermal correction to Energy 0.262958 Eh
Thermal correction to Enthalpy 0.263902 Eh
Thermal correction to Gibbs Free Energy 0.200511 Eh
Sum of electronic and zero-point Energies -1219.020127 Eh
Sum of electronic and thermal Energies -1219.004022 Eh
Sum of electronic and thermal Enthalpies -1219.003077 Eh
Sum of electronic and thermal Free Energies -1219.066469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3638 2.0219 2.0449 3.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0028 -122.6737 -116.1546 22.9456 3.8482 -0.1378

Report data Creative Commons License
This HTML file Creative Commons License