GENERAL INFO

Title: 000042629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 2 N 2 O 2
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: -1645.84621157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1154 3.2952 1.0384 3.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7091 -129.4213 -125.4852 5.5446 12.9925 6.5191

JOB |

Energies

Energy Value Units
SCF Done: -1645.84612522 Eh
Zero-point correction 0.266911 Eh
Thermal correction to Energy 0.286124 Eh
Thermal correction to Enthalpy 0.287068 Eh
Thermal correction to Gibbs Free Energy 0.212866 Eh
Sum of electronic and zero-point Energies -1645.579214 Eh
Sum of electronic and thermal Energies -1645.560001 Eh
Sum of electronic and thermal Enthalpies -1645.559057 Eh
Sum of electronic and thermal Free Energies -1645.633259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1168 -2.4767 2.4080 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3971 -133.6648 -120.1409 -2.5553 -12.4098 -2.7649

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