GENERAL INFO

Title: 000162892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 6 O 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: -1631.35915673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9368 -2.5474 -0.5261 6.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4261 -135.1504 -158.0629 -6.3655 -12.0023 -6.2170

JOB |

Energies

Energy Value Units
SCF Done: -1631.35919944 Eh
Zero-point correction 0.303297 Eh
Thermal correction to Energy 0.325318 Eh
Thermal correction to Enthalpy 0.326263 Eh
Thermal correction to Gibbs Free Energy 0.249296 Eh
Sum of electronic and zero-point Energies -1631.055903 Eh
Sum of electronic and thermal Energies -1631.033881 Eh
Sum of electronic and thermal Enthalpies -1631.032937 Eh
Sum of electronic and thermal Free Energies -1631.109903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3068 6.3309 -0.4780 6.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0103 -168.9900 -157.7011 1.6317 -4.8827 12.9721

Report data Creative Commons License
This HTML file Creative Commons License