GENERAL INFO

Title: 000200438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 O 1
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: -1435.33297934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4419 -0.8843 0.6562 1.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8496 -142.8043 -150.7981 -1.2318 -9.4812 -4.1785

JOB |

Energies

Energy Value Units
SCF Done: -1435.33296468 Eh
Zero-point correction 0.371936 Eh
Thermal correction to Energy 0.395295 Eh
Thermal correction to Enthalpy 0.396239 Eh
Thermal correction to Gibbs Free Energy 0.312684 Eh
Sum of electronic and zero-point Energies -1434.961028 Eh
Sum of electronic and thermal Energies -1434.937669 Eh
Sum of electronic and thermal Enthalpies -1434.936725 Eh
Sum of electronic and thermal Free Energies -1435.020280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3855 -0.9581 0.5840 1.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2430 -142.3309 -148.6976 -2.5460 -11.4156 -2.5291

Report data Creative Commons License
This HTML file Creative Commons License