GENERAL INFO

Title: 000042337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1303.00436376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1573 0.4108 -2.2720 2.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8974 -139.1471 -130.3109 4.3196 -0.9496 7.5082

JOB |

Energies

Energy Value Units
SCF Done: -1303.00436775 Eh
Zero-point correction 0.336335 Eh
Thermal correction to Energy 0.357172 Eh
Thermal correction to Enthalpy 0.358116 Eh
Thermal correction to Gibbs Free Energy 0.285583 Eh
Sum of electronic and zero-point Energies -1302.668033 Eh
Sum of electronic and thermal Energies -1302.647196 Eh
Sum of electronic and thermal Enthalpies -1302.646251 Eh
Sum of electronic and thermal Free Energies -1302.718785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 0.3513 2.2744 2.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2099 -139.8351 -130.8385 0.1096 0.6991 -8.1025

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