GENERAL INFO

Title: 000289767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl2N2O3
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: -1795.83095057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0827 -0.6921 0.0440 2.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7110 -142.5904 -128.4210 -1.8514 0.7740 3.5907

JOB |

Energies

Energy Value Units
SCF Done: -1795.83089031 Eh
Zero-point correction 0.255541 Eh
Thermal correction to Energy 0.277162 Eh
Thermal correction to Enthalpy 0.278106 Eh
Thermal correction to Gibbs Free Energy 0.200642 Eh
Sum of electronic and zero-point Energies -1795.575349 Eh
Sum of electronic and thermal Energies -1795.553729 Eh
Sum of electronic and thermal Enthalpies -1795.552784 Eh
Sum of electronic and thermal Free Energies -1795.630249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9343 1.0367 -0.0465 2.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9157 -142.7425 -128.3291 -2.7989 0.2422 3.3300

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