GENERAL INFO

Title: 000001963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 2 N 4 O 1
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: -1867.90534654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8066 3.2489 0.0926 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2273 -174.3789 -146.0305 14.7581 -1.9813 4.9613

JOB |

Energies

Energy Value Units
SCF Done: -1867.90539470 Eh
Zero-point correction 0.256919 Eh
Thermal correction to Energy 0.276864 Eh
Thermal correction to Enthalpy 0.277808 Eh
Thermal correction to Gibbs Free Energy 0.207482 Eh
Sum of electronic and zero-point Energies -1867.648476 Eh
Sum of electronic and thermal Energies -1867.628531 Eh
Sum of electronic and thermal Enthalpies -1867.627587 Eh
Sum of electronic and thermal Free Energies -1867.697913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0093 2.9947 -0.6446 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9224 -174.8934 -145.0577 -18.8428 -0.2047 -0.2591

Report data Creative Commons License
This HTML file Creative Commons License