GENERAL INFO

Title: 000132658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 3
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: -1050.96789451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6361 -0.1282 -2.4582 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1572 -94.6634 -101.7882 -0.8420 5.8931 0.1193

JOB |

Energies

Energy Value Units
SCF Done: -1050.96782391 Eh
Zero-point correction 0.236610 Eh
Thermal correction to Energy 0.248267 Eh
Thermal correction to Enthalpy 0.249212 Eh
Thermal correction to Gibbs Free Energy 0.197819 Eh
Sum of electronic and zero-point Energies -1050.731214 Eh
Sum of electronic and thermal Energies -1050.719556 Eh
Sum of electronic and thermal Enthalpies -1050.718612 Eh
Sum of electronic and thermal Free Energies -1050.770005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1052 1.8067 1.0184 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2260 -100.3277 -97.0486 -4.7027 -3.6011 -3.7386

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