GENERAL INFO

Title: 000260433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN3O
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: -1126.14337949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7072 -2.1325 -3.7893 6.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3289 -91.2383 -113.9107 6.0487 -17.3678 3.9021

JOB |

Energies

Energy Value Units
SCF Done: -1126.14340229 Eh
Zero-point correction 0.235598 Eh
Thermal correction to Energy 0.252318 Eh
Thermal correction to Enthalpy 0.253263 Eh
Thermal correction to Gibbs Free Energy 0.187926 Eh
Sum of electronic and zero-point Energies -1125.907804 Eh
Sum of electronic and thermal Energies -1125.891084 Eh
Sum of electronic and thermal Enthalpies -1125.890140 Eh
Sum of electronic and thermal Free Energies -1125.955476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3088 3.1754 4.4756 6.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8681 -91.5736 -100.1150 0.3498 23.3280 -2.7195

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