GENERAL INFO

Title: 000059692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 Cl 1 N 3 O 3
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: -1511.94782636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2084 -8.6612 3.0507 9.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6929 -139.0385 -161.3686 -12.3866 5.7514 -4.7445

JOB |

Energies

Energy Value Units
SCF Done: -1511.94776048 Eh
Zero-point correction 0.410285 Eh
Thermal correction to Energy 0.437132 Eh
Thermal correction to Enthalpy 0.438077 Eh
Thermal correction to Gibbs Free Energy 0.350173 Eh
Sum of electronic and zero-point Energies -1511.537476 Eh
Sum of electronic and thermal Energies -1511.510628 Eh
Sum of electronic and thermal Enthalpies -1511.509684 Eh
Sum of electronic and thermal Free Energies -1511.597587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0455 7.6589 4.4275 9.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6301 -141.5428 -159.8395 -9.5547 -8.1080 7.2546

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