GENERAL INFO

Title: 000239738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24ClNO
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: -1213.04867016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6629 0.4474 -0.1572 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8395 -125.1748 -123.0850 8.7869 0.3629 -3.7559

JOB |

Energies

Energy Value Units
SCF Done: -1213.04861741 Eh
Zero-point correction 0.367417 Eh
Thermal correction to Energy 0.387264 Eh
Thermal correction to Enthalpy 0.388208 Eh
Thermal correction to Gibbs Free Energy 0.318686 Eh
Sum of electronic and zero-point Energies -1212.681200 Eh
Sum of electronic and thermal Energies -1212.661354 Eh
Sum of electronic and thermal Enthalpies -1212.660409 Eh
Sum of electronic and thermal Free Energies -1212.729932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5432 -1.2478 -0.0063 5.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3615 -123.1320 -122.7052 9.3745 -0.2273 3.3871

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