GENERAL INFO

Title: 000058674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 2 N 5 O 2
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: -2080.47197956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8929 -5.5906 0.7692 5.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9208 -189.7250 -180.8496 4.7604 12.4869 0.1658

JOB |

Energies

Energy Value Units
SCF Done: -2080.47194757 Eh
Zero-point correction 0.398310 Eh
Thermal correction to Energy 0.426315 Eh
Thermal correction to Enthalpy 0.427259 Eh
Thermal correction to Gibbs Free Energy 0.336083 Eh
Sum of electronic and zero-point Energies -2080.073638 Eh
Sum of electronic and thermal Energies -2080.045633 Eh
Sum of electronic and thermal Enthalpies -2080.044688 Eh
Sum of electronic and thermal Free Energies -2080.135865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3507 -5.5491 0.1753 5.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2037 -191.5375 -182.2335 5.8498 13.3505 0.1946

Report data Creative Commons License
This HTML file Creative Commons License