GENERAL INFO

Title: 000112822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 5 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: -1805.96860617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4825 -0.7259 2.3109 8.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5854 -164.9273 -177.7219 29.2069 -7.4910 -3.0369

JOB |

Energies

Energy Value Units
SCF Done: -1805.96862410 Eh
Zero-point correction 0.368778 Eh
Thermal correction to Energy 0.397840 Eh
Thermal correction to Enthalpy 0.398784 Eh
Thermal correction to Gibbs Free Energy 0.303994 Eh
Sum of electronic and zero-point Energies -1805.599846 Eh
Sum of electronic and thermal Energies -1805.570784 Eh
Sum of electronic and thermal Enthalpies -1805.569840 Eh
Sum of electronic and thermal Free Energies -1805.664631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4559 -0.2320 -2.4989 8.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9225 -166.7526 -172.8413 -17.7459 -17.8826 7.2447

Report data Creative Commons License
This HTML file Creative Commons License