GENERAL INFO

Title: 000104610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1431.12302997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 -1.3479 -2.2199 2.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9133 -130.3631 -141.0191 -7.8736 -14.9882 -0.4470

JOB |

Energies

Energy Value Units
SCF Done: -1431.12306355 Eh
Zero-point correction 0.316818 Eh
Thermal correction to Energy 0.337394 Eh
Thermal correction to Enthalpy 0.338338 Eh
Thermal correction to Gibbs Free Energy 0.264970 Eh
Sum of electronic and zero-point Energies -1430.806246 Eh
Sum of electronic and thermal Energies -1430.785670 Eh
Sum of electronic and thermal Enthalpies -1430.784725 Eh
Sum of electronic and thermal Free Energies -1430.858093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7873 -1.2912 -2.2428 2.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5590 -130.1474 -141.2131 -7.5116 -15.5824 -0.0850

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