GENERAL INFO

Title: 000184832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 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: -1487.78077575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5477 6.5829 4.3267 8.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1733 -119.8545 -149.2363 4.7348 8.8107 1.2170

JOB |

Energies

Energy Value Units
SCF Done: -1487.78074617 Eh
Zero-point correction 0.283579 Eh
Thermal correction to Energy 0.305425 Eh
Thermal correction to Enthalpy 0.306369 Eh
Thermal correction to Gibbs Free Energy 0.229964 Eh
Sum of electronic and zero-point Energies -1487.497168 Eh
Sum of electronic and thermal Energies -1487.475321 Eh
Sum of electronic and thermal Enthalpies -1487.474377 Eh
Sum of electronic and thermal Free Energies -1487.550782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4535 7.5913 -2.2578 8.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9132 -119.6982 -147.8049 -9.6227 7.8004 7.0998

Report data Creative Commons License
This HTML file Creative Commons License