GENERAL INFO

Title: 000152102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98994
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: -1051.01290807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1061 -2.1037 -1.4932 2.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5576 -90.2882 -98.6309 9.5943 -10.7022 2.3143

JOB |

Energies

Energy Value Units
SCF Done: -1051.01286241 Eh
Zero-point correction 0.235327 Eh
Thermal correction to Energy 0.248846 Eh
Thermal correction to Enthalpy 0.249790 Eh
Thermal correction to Gibbs Free Energy 0.192294 Eh
Sum of electronic and zero-point Energies -1050.777535 Eh
Sum of electronic and thermal Energies -1050.764017 Eh
Sum of electronic and thermal Enthalpies -1050.763073 Eh
Sum of electronic and thermal Free Energies -1050.820568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1087 1.8545 1.7917 2.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8056 -90.9595 -97.0689 -12.0995 7.1545 3.0375

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