GENERAL INFO

Title: 000211272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31ClN2O3
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: -1536.28640215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6220 -1.2112 2.8741 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6952 -155.8095 -165.4585 12.6598 13.1858 0.6782

JOB |

Energies

Energy Value Units
SCF Done: -1536.28634098 Eh
Zero-point correction 0.476291 Eh
Thermal correction to Energy 0.503401 Eh
Thermal correction to Enthalpy 0.504346 Eh
Thermal correction to Gibbs Free Energy 0.413223 Eh
Sum of electronic and zero-point Energies -1535.810050 Eh
Sum of electronic and thermal Energies -1535.782940 Eh
Sum of electronic and thermal Enthalpies -1535.781995 Eh
Sum of electronic and thermal Free Energies -1535.873118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8840 -0.2414 2.9579 3.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2195 -169.9260 -154.1208 -11.6820 1.7179 -13.1696

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