GENERAL INFO

Title: 000284667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO
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: -1092.85917941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7623 -1.5250 -2.3794 5.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9392 -92.8934 -101.2391 2.0351 -3.3242 -3.2489

JOB |

Energies

Energy Value Units
SCF Done: -1092.85911877 Eh
Zero-point correction 0.239327 Eh
Thermal correction to Energy 0.253752 Eh
Thermal correction to Enthalpy 0.254696 Eh
Thermal correction to Gibbs Free Energy 0.196834 Eh
Sum of electronic and zero-point Energies -1092.619792 Eh
Sum of electronic and thermal Energies -1092.605367 Eh
Sum of electronic and thermal Enthalpies -1092.604423 Eh
Sum of electronic and thermal Free Energies -1092.662284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2302 2.5065 2.5463 5.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8243 -93.9679 -99.7134 -4.2902 3.1816 -3.0187

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