GENERAL INFO

Title: 000182511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114047
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: -1016.80353750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1587 3.7719 -0.0357 4.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7527 -87.4372 -93.3930 -4.6290 0.0333 -0.0848

JOB |

Energies

Energy Value Units
SCF Done: -1016.80354444 Eh
Zero-point correction 0.225406 Eh
Thermal correction to Energy 0.240055 Eh
Thermal correction to Enthalpy 0.241000 Eh
Thermal correction to Gibbs Free Energy 0.182825 Eh
Sum of electronic and zero-point Energies -1016.578138 Eh
Sum of electronic and thermal Energies -1016.563489 Eh
Sum of electronic and thermal Enthalpies -1016.562545 Eh
Sum of electronic and thermal Free Energies -1016.620720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2249 -3.7156 0.0044 4.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8500 -87.6070 -93.3940 -5.7717 0.0108 0.0190

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