GENERAL INFO

Title: 000248846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N2O2
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: -1723.18586958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2994 1.1053 2.3093 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4131 -151.3311 -129.0963 11.4675 -10.1052 -0.5023

JOB |

Energies

Energy Value Units
SCF Done: -1723.18585231 Eh
Zero-point correction 0.301276 Eh
Thermal correction to Energy 0.322501 Eh
Thermal correction to Enthalpy 0.323445 Eh
Thermal correction to Gibbs Free Energy 0.246549 Eh
Sum of electronic and zero-point Energies -1722.884577 Eh
Sum of electronic and thermal Energies -1722.863351 Eh
Sum of electronic and thermal Enthalpies -1722.862407 Eh
Sum of electronic and thermal Free Energies -1722.939303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3090 -1.4253 2.1162 3.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7501 -150.0550 -128.1826 12.3902 9.7665 -1.7017

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