GENERAL INFO

Title: 000259263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15Cl2NO
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: -1439.29588465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7266 1.9369 -2.8859 5.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7845 -100.4871 -96.7235 -4.5283 5.6142 0.1310

JOB |

Energies

Energy Value Units
SCF Done: -1439.29577491 Eh
Zero-point correction 0.238760 Eh
Thermal correction to Energy 0.252140 Eh
Thermal correction to Enthalpy 0.253084 Eh
Thermal correction to Gibbs Free Energy 0.197640 Eh
Sum of electronic and zero-point Energies -1439.057015 Eh
Sum of electronic and thermal Energies -1439.043635 Eh
Sum of electronic and thermal Enthalpies -1439.042691 Eh
Sum of electronic and thermal Free Energies -1439.098135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7543 1.6954 -2.9911 5.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5861 -101.2747 -96.0726 -3.6390 4.3440 1.4614

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