GENERAL INFO

Title: 000201738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 N 2 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: -1379.32668378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2135 -3.7620 -3.4826 5.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0788 -143.1099 -133.6067 -8.5718 2.4506 2.1293

JOB |

Energies

Energy Value Units
SCF Done: -1379.32669401 Eh
Zero-point correction 0.361830 Eh
Thermal correction to Energy 0.385263 Eh
Thermal correction to Enthalpy 0.386207 Eh
Thermal correction to Gibbs Free Energy 0.305323 Eh
Sum of electronic and zero-point Energies -1378.964864 Eh
Sum of electronic and thermal Energies -1378.941431 Eh
Sum of electronic and thermal Enthalpies -1378.940487 Eh
Sum of electronic and thermal Free Energies -1379.021371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1667 -5.0683 0.8348 5.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0822 -137.4169 -129.4359 8.9067 6.4932 -2.1068

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