GENERAL INFO

Title: 000225460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134603
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: -1094.11343473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3339 1.3445 2.0804 2.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0712 -104.2971 -107.0058 1.8763 1.4360 -0.7953

JOB |

Energies

Energy Value Units
SCF Done: -1094.11348548 Eh
Zero-point correction 0.263783 Eh
Thermal correction to Energy 0.278450 Eh
Thermal correction to Enthalpy 0.279394 Eh
Thermal correction to Gibbs Free Energy 0.220345 Eh
Sum of electronic and zero-point Energies -1093.849702 Eh
Sum of electronic and thermal Energies -1093.835035 Eh
Sum of electronic and thermal Enthalpies -1093.834091 Eh
Sum of electronic and thermal Free Energies -1093.893140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4650 2.2835 -0.9038 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8318 -108.7028 -104.6668 1.5950 1.0196 1.3663

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