GENERAL INFO

Title: 000248495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl4N2O2
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: -2681.18489093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0335 2.6085 0.6210 3.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2920 -166.2990 -179.3887 -0.4925 8.1411 2.5446

JOB |

Energies

Energy Value Units
SCF Done: -2681.18481542 Eh
Zero-point correction 0.310528 Eh
Thermal correction to Energy 0.335540 Eh
Thermal correction to Enthalpy 0.336484 Eh
Thermal correction to Gibbs Free Energy 0.247103 Eh
Sum of electronic and zero-point Energies -2680.874287 Eh
Sum of electronic and thermal Energies -2680.849276 Eh
Sum of electronic and thermal Enthalpies -2680.848332 Eh
Sum of electronic and thermal Free Energies -2680.937713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7616 -2.7757 -0.7179 3.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0465 -165.7316 -179.7379 -0.2329 -7.1303 4.9325

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