GENERAL INFO

Title: 000189681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 6 O 4
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: -1746.97846550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 -0.7549 -1.6444 2.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8076 -161.7130 -174.3184 -4.8766 -5.8009 12.3851

JOB |

Energies

Energy Value Units
SCF Done: -1746.97844888 Eh
Zero-point correction 0.357856 Eh
Thermal correction to Energy 0.383669 Eh
Thermal correction to Enthalpy 0.384614 Eh
Thermal correction to Gibbs Free Energy 0.300154 Eh
Sum of electronic and zero-point Energies -1746.620593 Eh
Sum of electronic and thermal Energies -1746.594780 Eh
Sum of electronic and thermal Enthalpies -1746.593835 Eh
Sum of electronic and thermal Free Energies -1746.678295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 -0.1396 -1.9438 2.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5033 -168.5241 -170.7446 -3.3996 -8.4883 14.0637

Report data Creative Commons License
This HTML file Creative Commons License