GENERAL INFO

Title: 000005894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 2 N 2 O 4
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: -1793.70593777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3213 3.5070 0.3212 8.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4831 -133.5781 -138.3343 18.2715 4.3481 -5.2994

JOB |

Energies

Energy Value Units
SCF Done: -1793.70588171 Eh
Zero-point correction 0.229931 Eh
Thermal correction to Energy 0.247763 Eh
Thermal correction to Enthalpy 0.248707 Eh
Thermal correction to Gibbs Free Energy 0.182468 Eh
Sum of electronic and zero-point Energies -1793.475950 Eh
Sum of electronic and thermal Energies -1793.458119 Eh
Sum of electronic and thermal Enthalpies -1793.457175 Eh
Sum of electronic and thermal Free Energies -1793.523414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3100 3.5395 0.2109 8.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7409 -132.5222 -140.7453 17.7274 6.6831 -5.4361

Report data Creative Commons License
This HTML file Creative Commons License