GENERAL INFO

Title: 000206708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24ClN2O3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1417.80624156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8604 -1.5645 -4.0396 13.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4998 -126.9542 -114.7527 -7.7220 5.0905 4.9187

JOB |

Energies

Energy Value Units
SCF Done: -1417.80624436 Eh
Zero-point correction 0.384831 Eh
Thermal correction to Energy 0.407755 Eh
Thermal correction to Enthalpy 0.408699 Eh
Thermal correction to Gibbs Free Energy 0.331478 Eh
Sum of electronic and zero-point Energies -1417.421413 Eh
Sum of electronic and thermal Energies -1417.398489 Eh
Sum of electronic and thermal Enthalpies -1417.397545 Eh
Sum of electronic and thermal Free Energies -1417.474766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1649 3.7614 0.3440 13.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9891 -108.7448 -129.7559 -10.0625 0.6849 -2.0312

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