GENERAL INFO

Title: 000112016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 N 6 O 5
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: -1896.90113327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3434 -0.2078 -0.7325 5.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9990 -174.9914 -192.6382 -6.5884 -3.0759 -10.1407

JOB |

Energies

Energy Value Units
SCF Done: -1896.90107109 Eh
Zero-point correction 0.345015 Eh
Thermal correction to Energy 0.373740 Eh
Thermal correction to Enthalpy 0.374684 Eh
Thermal correction to Gibbs Free Energy 0.279639 Eh
Sum of electronic and zero-point Energies -1896.556057 Eh
Sum of electronic and thermal Energies -1896.527331 Eh
Sum of electronic and thermal Enthalpies -1896.526387 Eh
Sum of electronic and thermal Free Energies -1896.621432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2883 -1.0341 0.3161 5.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7663 -179.7019 -185.2054 2.2665 3.7387 -12.2531

Report data Creative Commons License
This HTML file Creative Commons License