GENERAL INFO

Title: 000063958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 1 N 4 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: -1636.14199690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8436 0.3145 -1.3409 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7239 -170.7273 -155.5923 6.4091 -0.5347 -7.2754

JOB |

Energies

Energy Value Units
SCF Done: -1636.14195000 Eh
Zero-point correction 0.307074 Eh
Thermal correction to Energy 0.330091 Eh
Thermal correction to Enthalpy 0.331035 Eh
Thermal correction to Gibbs Free Energy 0.249722 Eh
Sum of electronic and zero-point Energies -1635.834876 Eh
Sum of electronic and thermal Energies -1635.811859 Eh
Sum of electronic and thermal Enthalpies -1635.810915 Eh
Sum of electronic and thermal Free Energies -1635.892228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6815 1.0906 -1.2670 3.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8224 -166.0525 -156.8601 6.4032 0.8410 -8.6834

Report data Creative Commons License
This HTML file Creative Commons License