GENERAL INFO

Title: 000267831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN3O2
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: -1201.26822451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9787 1.0526 -0.4147 4.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0848 -112.8262 -107.7188 0.2970 0.9273 -0.1340

JOB |

Energies

Energy Value Units
SCF Done: -1201.26824825 Eh
Zero-point correction 0.240409 Eh
Thermal correction to Energy 0.257819 Eh
Thermal correction to Enthalpy 0.258763 Eh
Thermal correction to Gibbs Free Energy 0.191589 Eh
Sum of electronic and zero-point Energies -1201.027839 Eh
Sum of electronic and thermal Energies -1201.010430 Eh
Sum of electronic and thermal Enthalpies -1201.009486 Eh
Sum of electronic and thermal Free Energies -1201.076660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0253 0.8402 -0.4463 4.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5157 -112.5808 -107.7085 -0.6095 1.0654 -0.1673

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