GENERAL INFO

Title: 000065987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 2 N 2 O 4
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: -2144.67016335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9620 -1.5245 0.5479 5.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4178 -180.1100 -192.0715 2.9978 -1.1896 -1.9395

JOB |

Energies

Energy Value Units
SCF Done: -2144.67022595 Eh
Zero-point correction 0.440978 Eh
Thermal correction to Energy 0.469333 Eh
Thermal correction to Enthalpy 0.470277 Eh
Thermal correction to Gibbs Free Energy 0.377526 Eh
Sum of electronic and zero-point Energies -2144.229248 Eh
Sum of electronic and thermal Energies -2144.200893 Eh
Sum of electronic and thermal Enthalpies -2144.199949 Eh
Sum of electronic and thermal Free Energies -2144.292700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0504 0.6853 -1.1237 5.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4922 -186.3306 -185.3131 -1.0365 2.0254 -6.5216

Report data Creative Commons License
This HTML file Creative Commons License