GENERAL INFO

Title: 000251775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl2N2O2
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: -1682.73495712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0536 4.5903 0.7603 5.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5433 -107.9411 -138.6481 -0.3698 -0.8546 6.1450

JOB |

Energies

Energy Value Units
SCF Done: -1682.73480793 Eh
Zero-point correction 0.252131 Eh
Thermal correction to Energy 0.270268 Eh
Thermal correction to Enthalpy 0.271212 Eh
Thermal correction to Gibbs Free Energy 0.203328 Eh
Sum of electronic and zero-point Energies -1682.482676 Eh
Sum of electronic and thermal Energies -1682.464540 Eh
Sum of electronic and thermal Enthalpies -1682.463596 Eh
Sum of electronic and thermal Free Energies -1682.531480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3088 -3.9951 -2.1396 5.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8719 -114.6699 -130.5382 4.1263 0.9568 15.2313

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