GENERAL INFO

Title: 000109781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 N 6 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: -1787.08824180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8897 5.8841 1.9366 11.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1083 -177.1458 -191.4539 24.0145 10.3990 -6.1925

JOB |

Energies

Energy Value Units
SCF Done: -1787.08827055 Eh
Zero-point correction 0.388140 Eh
Thermal correction to Energy 0.417397 Eh
Thermal correction to Enthalpy 0.418341 Eh
Thermal correction to Gibbs Free Energy 0.324088 Eh
Sum of electronic and zero-point Energies -1786.700131 Eh
Sum of electronic and thermal Energies -1786.670873 Eh
Sum of electronic and thermal Enthalpies -1786.669929 Eh
Sum of electronic and thermal Free Energies -1786.764183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7198 -6.4585 0.0470 11.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5230 -177.1887 -185.3934 -27.9999 -0.5032 -8.9831

Report data Creative Commons License
This HTML file Creative Commons License