GENERAL INFO

Title: 000248847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20Cl2N2O2
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: -1762.43563733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3040 -0.0352 -1.7848 3.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7533 -132.3399 -158.4249 4.0881 9.4835 0.9825

JOB |

Energies

Energy Value Units
SCF Done: -1762.43560525 Eh
Zero-point correction 0.328613 Eh
Thermal correction to Energy 0.351529 Eh
Thermal correction to Enthalpy 0.352473 Eh
Thermal correction to Gibbs Free Energy 0.270202 Eh
Sum of electronic and zero-point Energies -1762.106993 Eh
Sum of electronic and thermal Energies -1762.084076 Eh
Sum of electronic and thermal Enthalpies -1762.083132 Eh
Sum of electronic and thermal Free Energies -1762.165403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2804 -1.8048 -0.2925 3.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9181 -157.7387 -133.1271 11.1985 -4.4876 -1.6542

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