GENERAL INFO

Title: 000266644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Cl2N3O3
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: -1851.23157908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2288 8.3188 -0.7277 9.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1064 -142.4072 -143.7745 -18.7713 4.0312 -1.4936

JOB |

Energies

Energy Value Units
SCF Done: -1851.23165416 Eh
Zero-point correction 0.276153 Eh
Thermal correction to Energy 0.297407 Eh
Thermal correction to Enthalpy 0.298351 Eh
Thermal correction to Gibbs Free Energy 0.224134 Eh
Sum of electronic and zero-point Energies -1850.955501 Eh
Sum of electronic and thermal Energies -1850.934247 Eh
Sum of electronic and thermal Enthalpies -1850.933303 Eh
Sum of electronic and thermal Free Energies -1851.007520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9880 -8.2546 -2.0151 9.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2143 -140.5975 -142.8616 -21.4733 -6.4477 2.6724

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