GENERAL INFO

Title: 000212035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl2N2O3
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: -1836.33341958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7244 2.5026 -5.4572 7.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7665 -140.8233 -145.4723 -11.3791 22.6360 9.3564

JOB |

Energies

Energy Value Units
SCF Done: -1836.33338167 Eh
Zero-point correction 0.311797 Eh
Thermal correction to Energy 0.332726 Eh
Thermal correction to Enthalpy 0.333670 Eh
Thermal correction to Gibbs Free Energy 0.256848 Eh
Sum of electronic and zero-point Energies -1836.021585 Eh
Sum of electronic and thermal Energies -1836.000656 Eh
Sum of electronic and thermal Enthalpies -1835.999712 Eh
Sum of electronic and thermal Free Energies -1836.076534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7080 3.7870 4.6716 7.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4964 -137.4259 -149.1868 -15.8797 -20.6173 -7.7359

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