GENERAL INFO

Title: 000127335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1378.16370221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6077 4.8821 -0.8180 5.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5070 -135.5245 -135.6905 7.5444 -10.2470 5.3949

JOB |

Energies

Energy Value Units
SCF Done: -1378.16370752 Eh
Zero-point correction 0.340275 Eh
Thermal correction to Energy 0.363537 Eh
Thermal correction to Enthalpy 0.364481 Eh
Thermal correction to Gibbs Free Energy 0.280683 Eh
Sum of electronic and zero-point Energies -1377.823432 Eh
Sum of electronic and thermal Energies -1377.800170 Eh
Sum of electronic and thermal Enthalpies -1377.799226 Eh
Sum of electronic and thermal Free Energies -1377.883025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5533 4.9122 0.8096 5.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9013 -133.4244 -135.3355 -5.1380 -10.0547 -5.1580

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