GENERAL INFO

Title: 000287742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN4O2
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: -1447.94571900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0951 5.0207 0.8297 5.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1657 -140.2323 -139.8380 -8.7325 -2.9327 4.7964

JOB |

Energies

Energy Value Units
SCF Done: -1447.94568559 Eh
Zero-point correction 0.310154 Eh
Thermal correction to Energy 0.330502 Eh
Thermal correction to Enthalpy 0.331447 Eh
Thermal correction to Gibbs Free Energy 0.259471 Eh
Sum of electronic and zero-point Energies -1447.635531 Eh
Sum of electronic and thermal Energies -1447.615183 Eh
Sum of electronic and thermal Enthalpies -1447.614239 Eh
Sum of electronic and thermal Free Energies -1447.686215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1319 -4.8711 -1.4703 5.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9735 -135.2539 -143.8478 -10.9570 -3.0755 -3.2103

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