GENERAL INFO

Title: 000270953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169469
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: -1201.27374560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5253 -1.0700 -0.3743 4.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4612 -113.3894 -107.3955 0.7038 1.6658 -0.0326

JOB |

Energies

Energy Value Units
SCF Done: -1201.27371275 Eh
Zero-point correction 0.239426 Eh
Thermal correction to Energy 0.257153 Eh
Thermal correction to Enthalpy 0.258097 Eh
Thermal correction to Gibbs Free Energy 0.191286 Eh
Sum of electronic and zero-point Energies -1201.034287 Eh
Sum of electronic and thermal Energies -1201.016560 Eh
Sum of electronic and thermal Enthalpies -1201.015616 Eh
Sum of electronic and thermal Free Energies -1201.082427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5723 0.8180 0.4330 4.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2798 -113.3131 -107.3933 -1.2900 -1.6736 -0.1796

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