GENERAL INFO

Title: 000124439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1377.96971733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -6.2598 0.0006 6.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4438 -93.7298 -84.6814 0.0021 2.5394 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1377.96971552 Eh
Zero-point correction 0.185481 Eh
Thermal correction to Energy 0.199116 Eh
Thermal correction to Enthalpy 0.200061 Eh
Thermal correction to Gibbs Free Energy 0.146407 Eh
Sum of electronic and zero-point Energies -1377.784235 Eh
Sum of electronic and thermal Energies -1377.770599 Eh
Sum of electronic and thermal Enthalpies -1377.769655 Eh
Sum of electronic and thermal Free Energies -1377.823309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 6.2598 -0.0001 6.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4518 -92.3342 -84.6734 -0.0001 -2.5413 0.0002

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