GENERAL INFO

Title: 000036034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1396.12271277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4811 -2.6372 -1.7228 4.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1061 -138.3294 -147.7403 -4.2475 0.8578 2.2802

JOB |

Energies

Energy Value Units
SCF Done: -1396.12270453 Eh
Zero-point correction 0.345438 Eh
Thermal correction to Energy 0.366760 Eh
Thermal correction to Enthalpy 0.367704 Eh
Thermal correction to Gibbs Free Energy 0.292954 Eh
Sum of electronic and zero-point Energies -1395.777267 Eh
Sum of electronic and thermal Energies -1395.755945 Eh
Sum of electronic and thermal Enthalpies -1395.755001 Eh
Sum of electronic and thermal Free Energies -1395.829750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7756 1.3074 -2.4659 4.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7238 -135.9884 -147.2297 -4.1640 -2.9963 -1.2673

Report data Creative Commons License
This HTML file Creative Commons License