GENERAL INFO

Title: 000108802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1832.80762971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7585 3.0779 -1.8778 3.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8827 -142.2561 -141.9998 6.4144 -9.6371 -4.7792

JOB |

Energies

Energy Value Units
SCF Done: -1832.80763668 Eh
Zero-point correction 0.243214 Eh
Thermal correction to Energy 0.263885 Eh
Thermal correction to Enthalpy 0.264829 Eh
Thermal correction to Gibbs Free Energy 0.191167 Eh
Sum of electronic and zero-point Energies -1832.564423 Eh
Sum of electronic and thermal Energies -1832.543751 Eh
Sum of electronic and thermal Enthalpies -1832.542807 Eh
Sum of electronic and thermal Free Energies -1832.616469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8303 2.6476 2.4240 3.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2533 -144.0828 -140.4419 -2.8553 -9.9426 4.0467

Report data Creative Commons License
This HTML file Creative Commons License