GENERAL INFO

Title: 000244050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.93842319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 3.2133 -0.0499 3.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2337 -97.8241 -96.6461 6.2047 -10.1567 2.1508

JOB |

Energies

Energy Value Units
SCF Done: -1091.93842702 Eh
Zero-point correction 0.230123 Eh
Thermal correction to Energy 0.246061 Eh
Thermal correction to Enthalpy 0.247005 Eh
Thermal correction to Gibbs Free Energy 0.184220 Eh
Sum of electronic and zero-point Energies -1091.708304 Eh
Sum of electronic and thermal Energies -1091.692366 Eh
Sum of electronic and thermal Enthalpies -1091.691422 Eh
Sum of electronic and thermal Free Energies -1091.754207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1055 2.3067 2.2696 3.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0011 -93.3494 -95.8434 -0.5989 -10.1389 -1.8618

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