GENERAL INFO

Title: 000208019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 2 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: -1907.55877277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3241 -3.1786 0.0064 5.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3988 -147.6045 -155.3106 37.0425 -0.0638 0.0247

JOB |

Energies

Energy Value Units
SCF Done: -1907.55876798 Eh
Zero-point correction 0.229161 Eh
Thermal correction to Energy 0.249849 Eh
Thermal correction to Enthalpy 0.250794 Eh
Thermal correction to Gibbs Free Energy 0.175961 Eh
Sum of electronic and zero-point Energies -1907.329607 Eh
Sum of electronic and thermal Energies -1907.308919 Eh
Sum of electronic and thermal Enthalpies -1907.307974 Eh
Sum of electronic and thermal Free Energies -1907.382807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3670 -3.1193 0.0005 5.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4969 -146.4008 -155.3105 37.8078 -0.0030 0.0000

Report data Creative Commons License
This HTML file Creative Commons License