GENERAL INFO

Title: 000298339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl2N2O3
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: -1528.35665958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9652 1.6095 0.5601 2.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7111 -101.7518 -103.9460 -1.1174 4.5105 -3.0792

JOB |

Energies

Energy Value Units
SCF Done: -1528.35658385 Eh
Zero-point correction 0.196871 Eh
Thermal correction to Energy 0.213503 Eh
Thermal correction to Enthalpy 0.214447 Eh
Thermal correction to Gibbs Free Energy 0.147895 Eh
Sum of electronic and zero-point Energies -1528.159713 Eh
Sum of electronic and thermal Energies -1528.143081 Eh
Sum of electronic and thermal Enthalpies -1528.142137 Eh
Sum of electronic and thermal Free Energies -1528.208689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9315 -1.5722 0.7523 2.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8897 -99.7037 -104.1170 -4.0670 -5.5817 2.4623

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