GENERAL INFO

Title: 000037349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 2 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: -1341.99713825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5926 -0.0707 0.7606 1.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3575 -142.2773 -129.0921 -10.9095 -10.0695 -6.2925

JOB |

Energies

Energy Value Units
SCF Done: -1341.99714854 Eh
Zero-point correction 0.350517 Eh
Thermal correction to Energy 0.371545 Eh
Thermal correction to Enthalpy 0.372490 Eh
Thermal correction to Gibbs Free Energy 0.297998 Eh
Sum of electronic and zero-point Energies -1341.646632 Eh
Sum of electronic and thermal Energies -1341.625603 Eh
Sum of electronic and thermal Enthalpies -1341.624659 Eh
Sum of electronic and thermal Free Energies -1341.699150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5413 -0.0734 -0.8604 1.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3702 -142.0776 -127.1327 11.9678 8.7500 -4.0857

Report data Creative Commons License
This HTML file Creative Commons License