GENERAL INFO

Title: 000059367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 N 2 O 2
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: -1304.19613646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4434 -1.7106 1.3667 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3930 -131.8874 -127.5388 -4.6202 7.7800 3.4891

JOB |

Energies

Energy Value Units
SCF Done: -1304.19609692 Eh
Zero-point correction 0.357071 Eh
Thermal correction to Energy 0.378849 Eh
Thermal correction to Enthalpy 0.379793 Eh
Thermal correction to Gibbs Free Energy 0.304164 Eh
Sum of electronic and zero-point Energies -1303.839026 Eh
Sum of electronic and thermal Energies -1303.817248 Eh
Sum of electronic and thermal Enthalpies -1303.816304 Eh
Sum of electronic and thermal Free Energies -1303.891933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4560 0.9478 1.9573 3.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6760 -129.3635 -130.7460 -3.4801 -9.1714 -4.2525

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