GENERAL INFO

Title: 000262124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18Cl2N2O
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: -1457.76654868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0009 -0.4898 0.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0125 -100.4460 -109.3470 -2.9842 0.0026 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1457.76650593 Eh
Zero-point correction 0.266656 Eh
Thermal correction to Energy 0.283461 Eh
Thermal correction to Enthalpy 0.284405 Eh
Thermal correction to Gibbs Free Energy 0.220066 Eh
Sum of electronic and zero-point Energies -1457.499850 Eh
Sum of electronic and thermal Energies -1457.483045 Eh
Sum of electronic and thermal Enthalpies -1457.482101 Eh
Sum of electronic and thermal Free Energies -1457.546440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0009 -0.4899 0.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7493 -99.7147 -108.8275 -3.4074 -0.0022 0.0011

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