GENERAL INFO

Title: 000269034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163937
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: -1201.27159112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9522 1.4501 -1.4860 2.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6705 -117.6486 -107.3257 3.7662 -4.8523 1.7948

JOB |

Energies

Energy Value Units
SCF Done: -1201.27154730 Eh
Zero-point correction 0.240010 Eh
Thermal correction to Energy 0.256619 Eh
Thermal correction to Enthalpy 0.257564 Eh
Thermal correction to Gibbs Free Energy 0.192456 Eh
Sum of electronic and zero-point Energies -1201.031538 Eh
Sum of electronic and thermal Energies -1201.014928 Eh
Sum of electronic and thermal Enthalpies -1201.013984 Eh
Sum of electronic and thermal Free Energies -1201.079091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0616 1.4169 1.3659 2.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4119 -116.6158 -107.1207 -4.8922 -3.9294 -0.3736

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