GENERAL INFO

Title: 000126962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 1
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: -1016.70927961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1599 -1.9827 4.0349 4.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8748 -86.1867 -94.8420 4.6929 11.4148 0.4144

JOB |

Energies

Energy Value Units
SCF Done: -1016.70926850 Eh
Zero-point correction 0.228695 Eh
Thermal correction to Energy 0.241268 Eh
Thermal correction to Enthalpy 0.242212 Eh
Thermal correction to Gibbs Free Energy 0.190240 Eh
Sum of electronic and zero-point Energies -1016.480574 Eh
Sum of electronic and thermal Energies -1016.468001 Eh
Sum of electronic and thermal Enthalpies -1016.467056 Eh
Sum of electronic and thermal Free Energies -1016.519028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5215 1.8934 -4.0471 4.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8048 -83.9811 -95.3491 -3.7037 -11.5801 1.2084

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