GENERAL INFO

Title: 000092642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 2 N 3 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: -1924.90504211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7012 1.9432 -0.4722 2.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5739 -117.7380 -161.6191 3.0031 11.9770 -9.0612

JOB |

Energies

Energy Value Units
SCF Done: -1924.90491728 Eh
Zero-point correction 0.240722 Eh
Thermal correction to Energy 0.262129 Eh
Thermal correction to Enthalpy 0.263073 Eh
Thermal correction to Gibbs Free Energy 0.187731 Eh
Sum of electronic and zero-point Energies -1924.664195 Eh
Sum of electronic and thermal Energies -1924.642789 Eh
Sum of electronic and thermal Enthalpies -1924.641845 Eh
Sum of electronic and thermal Free Energies -1924.717186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0987 -1.7772 0.3568 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0709 -118.1911 -163.7824 4.1326 -12.5774 -5.3064

Report data Creative Commons License
This HTML file Creative Commons License