GENERAL INFO

Title: 000085024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1562.93042235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 -1.2751 0.5872 1.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1478 -109.4566 -98.2052 1.8718 4.2213 5.0699

JOB |

Energies

Energy Value Units
SCF Done: -1562.93039688 Eh
Zero-point correction 0.148014 Eh
Thermal correction to Energy 0.163553 Eh
Thermal correction to Enthalpy 0.164497 Eh
Thermal correction to Gibbs Free Energy 0.100098 Eh
Sum of electronic and zero-point Energies -1562.782383 Eh
Sum of electronic and thermal Energies -1562.766844 Eh
Sum of electronic and thermal Enthalpies -1562.765900 Eh
Sum of electronic and thermal Free Energies -1562.830299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.4014 0.0869 1.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0305 -111.8512 -97.3909 0.1394 7.2385 0.0939

Report data Creative Commons License
This HTML file Creative Commons License