GENERAL INFO

Title: 000261752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2N2O
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: -1760.99865526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2013 2.7446 2.3512 7.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0578 -136.7959 -150.3139 -10.0027 -15.2248 -1.8283

JOB |

Energies

Energy Value Units
SCF Done: -1760.99870784 Eh
Zero-point correction 0.289694 Eh
Thermal correction to Energy 0.311231 Eh
Thermal correction to Enthalpy 0.312175 Eh
Thermal correction to Gibbs Free Energy 0.237812 Eh
Sum of electronic and zero-point Energies -1760.709014 Eh
Sum of electronic and thermal Energies -1760.687477 Eh
Sum of electronic and thermal Enthalpies -1760.686532 Eh
Sum of electronic and thermal Free Energies -1760.760896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2344 2.3597 -2.6611 7.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4551 -136.1004 -151.4725 9.3118 -14.8554 0.6864

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