GENERAL INFO

Title: 000034785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26914
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: -1016.77034170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1450 -0.2557 -0.4758 2.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8156 -90.6848 -93.5490 -6.1930 1.2253 2.2545

JOB |

Energies

Energy Value Units
SCF Done: -1016.77029246 Eh
Zero-point correction 0.228637 Eh
Thermal correction to Energy 0.242119 Eh
Thermal correction to Enthalpy 0.243063 Eh
Thermal correction to Gibbs Free Energy 0.189011 Eh
Sum of electronic and zero-point Energies -1016.541655 Eh
Sum of electronic and thermal Energies -1016.528173 Eh
Sum of electronic and thermal Enthalpies -1016.527229 Eh
Sum of electronic and thermal Free Energies -1016.581282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1726 -0.2144 -0.3575 2.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0562 -87.8071 -93.4016 -9.3200 0.1467 -2.8752

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