GENERAL INFO

Title: 000246681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO
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: -1094.10746028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9434 -3.5003 1.0471 3.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0827 -98.2201 -106.5729 -1.7429 7.9491 -4.2662

JOB |

Energies

Energy Value Units
SCF Done: -1094.10748761 Eh
Zero-point correction 0.263019 Eh
Thermal correction to Energy 0.278080 Eh
Thermal correction to Enthalpy 0.279024 Eh
Thermal correction to Gibbs Free Energy 0.219272 Eh
Sum of electronic and zero-point Energies -1093.844469 Eh
Sum of electronic and thermal Energies -1093.829407 Eh
Sum of electronic and thermal Enthalpies -1093.828463 Eh
Sum of electronic and thermal Free Energies -1093.888216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3502 3.3461 -1.7075 3.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0162 -101.1588 -103.1038 -2.5244 -8.8103 -3.7999

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