GENERAL INFO

Title: 000159230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 N 2 O 6
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: -2059.18544015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3644 0.6355 0.2478 3.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0184 -167.8452 -162.9604 -6.8702 -8.1925 -6.4006

JOB |

Energies

Energy Value Units
SCF Done: -2059.18538764 Eh
Zero-point correction 0.271950 Eh
Thermal correction to Energy 0.296266 Eh
Thermal correction to Enthalpy 0.297210 Eh
Thermal correction to Gibbs Free Energy 0.213078 Eh
Sum of electronic and zero-point Energies -2058.913437 Eh
Sum of electronic and thermal Energies -2058.889122 Eh
Sum of electronic and thermal Enthalpies -2058.888178 Eh
Sum of electronic and thermal Free Energies -2058.972309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3624 0.6432 0.2550 3.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4754 -172.0274 -159.0821 10.6286 -5.7376 1.9574

Report data Creative Commons License
This HTML file Creative Commons License