GENERAL INFO

Title: 000200739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1379.22894896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8062 -3.3105 -0.8609 4.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1003 -107.9485 -85.0416 -13.1210 -5.9355 0.1336

JOB |

Energies

Energy Value Units
SCF Done: -1379.22895745 Eh
Zero-point correction 0.211433 Eh
Thermal correction to Energy 0.226413 Eh
Thermal correction to Enthalpy 0.227357 Eh
Thermal correction to Gibbs Free Energy 0.164338 Eh
Sum of electronic and zero-point Energies -1379.017524 Eh
Sum of electronic and thermal Energies -1379.002545 Eh
Sum of electronic and thermal Enthalpies -1379.001600 Eh
Sum of electronic and thermal Free Energies -1379.064620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4501 2.6740 -0.7231 4.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5290 -113.1793 -85.2510 -9.0180 5.3443 0.4172

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