GENERAL INFO

Title: 000011145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 2 N 2 O 1
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: -1570.71201532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7244 -1.4238 -1.1891 6.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7619 -121.0841 -117.5820 -7.5377 -3.1125 0.5384

JOB |

Energies

Energy Value Units
SCF Done: -1570.71206928 Eh
Zero-point correction 0.261367 Eh
Thermal correction to Energy 0.279991 Eh
Thermal correction to Enthalpy 0.280935 Eh
Thermal correction to Gibbs Free Energy 0.211614 Eh
Sum of electronic and zero-point Energies -1570.450702 Eh
Sum of electronic and thermal Energies -1570.432078 Eh
Sum of electronic and thermal Enthalpies -1570.431134 Eh
Sum of electronic and thermal Free Energies -1570.500456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6377 1.9157 -0.9621 6.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4087 -120.6613 -117.8853 -7.3649 3.3677 -0.0992

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