GENERAL INFO

Title: 000151676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 2 O 3
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: -1410.23598555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5632 2.6845 -2.0218 3.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6000 -134.1647 -137.6242 -8.9928 4.1979 0.1979

JOB |

Energies

Energy Value Units
SCF Done: -1410.23595396 Eh
Zero-point correction 0.235645 Eh
Thermal correction to Energy 0.254383 Eh
Thermal correction to Enthalpy 0.255328 Eh
Thermal correction to Gibbs Free Energy 0.187694 Eh
Sum of electronic and zero-point Energies -1410.000309 Eh
Sum of electronic and thermal Energies -1409.981571 Eh
Sum of electronic and thermal Enthalpies -1409.980626 Eh
Sum of electronic and thermal Free Energies -1410.048260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9316 -3.1626 0.0397 3.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8875 -130.6482 -136.3870 11.2809 -0.1790 -0.0327

Report data Creative Commons License
This HTML file Creative Commons License