GENERAL INFO

Title: 000042626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1532.88613538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7676 1.1588 2.4832 3.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3136 -126.0874 -102.3136 0.0889 -9.3451 -2.5854

JOB |

Energies

Energy Value Units
SCF Done: -1532.88615184 Eh
Zero-point correction 0.270628 Eh
Thermal correction to Energy 0.289525 Eh
Thermal correction to Enthalpy 0.290469 Eh
Thermal correction to Gibbs Free Energy 0.219082 Eh
Sum of electronic and zero-point Energies -1532.615524 Eh
Sum of electronic and thermal Energies -1532.596627 Eh
Sum of electronic and thermal Enthalpies -1532.595683 Eh
Sum of electronic and thermal Free Energies -1532.667070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4426 -2.3493 1.9202 3.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1974 -125.8904 -101.3266 2.8020 8.4798 -3.0225

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