GENERAL INFO

Title: 000017836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1908.88294543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0712 0.4182 0.5507 2.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1081 -124.3814 -161.0661 4.7160 10.2885 -9.7789

JOB |

Energies

Energy Value Units
SCF Done: -1908.88290954 Eh
Zero-point correction 0.253103 Eh
Thermal correction to Energy 0.274568 Eh
Thermal correction to Enthalpy 0.275512 Eh
Thermal correction to Gibbs Free Energy 0.200319 Eh
Sum of electronic and zero-point Energies -1908.629807 Eh
Sum of electronic and thermal Energies -1908.608342 Eh
Sum of electronic and thermal Enthalpies -1908.607398 Eh
Sum of electronic and thermal Free Energies -1908.682591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0681 0.0062 -0.6975 2.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4177 -123.4788 -162.9251 1.6282 -11.5978 -7.0136

Report data Creative Commons License
This HTML file Creative Commons License