GENERAL INFO

Title: 000205960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClNO
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: -1210.63877838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4640 -0.8015 1.5937 1.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4968 -123.1428 -116.7920 -2.3687 -1.6593 3.6397

JOB |

Energies

Energy Value Units
SCF Done: -1210.63884207 Eh
Zero-point correction 0.326154 Eh
Thermal correction to Energy 0.343053 Eh
Thermal correction to Enthalpy 0.343997 Eh
Thermal correction to Gibbs Free Energy 0.280465 Eh
Sum of electronic and zero-point Energies -1210.312688 Eh
Sum of electronic and thermal Energies -1210.295789 Eh
Sum of electronic and thermal Enthalpies -1210.294845 Eh
Sum of electronic and thermal Free Energies -1210.358377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4368 1.0582 1.4452 1.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3273 -124.2493 -115.7671 -2.2806 1.5815 -2.6066

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