GENERAL INFO

Title: 000063392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 2 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: -1855.50280388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6000 -5.2304 0.8800 5.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0589 -158.7308 -159.8559 6.0237 1.7396 -13.9300

JOB |

Energies

Energy Value Units
SCF Done: -1855.50275506 Eh
Zero-point correction 0.335855 Eh
Thermal correction to Energy 0.358843 Eh
Thermal correction to Enthalpy 0.359787 Eh
Thermal correction to Gibbs Free Energy 0.279285 Eh
Sum of electronic and zero-point Energies -1855.166900 Eh
Sum of electronic and thermal Energies -1855.143912 Eh
Sum of electronic and thermal Enthalpies -1855.142968 Eh
Sum of electronic and thermal Free Energies -1855.223470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 5.3191 0.4054 5.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4647 -155.0229 -162.2569 4.2982 -4.3299 14.4735

Report data Creative Commons License
This HTML file Creative Commons License