GENERAL INFO

Title: 000112426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 5 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: -1655.70400957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1163 0.5366 0.1724 12.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5454 -159.4496 -167.1220 -22.7031 7.2310 -1.7450

JOB |

Energies

Energy Value Units
SCF Done: -1655.70405032 Eh
Zero-point correction 0.360149 Eh
Thermal correction to Energy 0.386926 Eh
Thermal correction to Enthalpy 0.387870 Eh
Thermal correction to Gibbs Free Energy 0.299525 Eh
Sum of electronic and zero-point Energies -1655.343901 Eh
Sum of electronic and thermal Energies -1655.317124 Eh
Sum of electronic and thermal Enthalpies -1655.316180 Eh
Sum of electronic and thermal Free Energies -1655.404526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0727 -1.0918 0.3864 12.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1529 -157.5511 -167.0068 -18.5140 3.9444 -2.0295

Report data Creative Commons License
This HTML file Creative Commons License