GENERAL INFO

Title: 000211216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClN2O
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: -1380.06366859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0052 -2.6664 1.6167 3.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9993 -144.3445 -144.5702 12.5180 9.2183 2.7811

JOB |

Energies

Energy Value Units
SCF Done: -1380.06363212 Eh
Zero-point correction 0.357762 Eh
Thermal correction to Energy 0.378676 Eh
Thermal correction to Enthalpy 0.379620 Eh
Thermal correction to Gibbs Free Energy 0.304732 Eh
Sum of electronic and zero-point Energies -1379.705870 Eh
Sum of electronic and thermal Energies -1379.684956 Eh
Sum of electronic and thermal Enthalpies -1379.684012 Eh
Sum of electronic and thermal Free Energies -1379.758901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0196 0.9914 2.9519 3.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3909 -140.9863 -146.8836 16.1361 1.6352 -0.7090

Report data Creative Commons License
This HTML file Creative Commons License