GENERAL INFO

Title: 000180698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 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: -1324.05256611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1146 -6.2767 -2.1132 6.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2349 -128.0048 -119.8342 9.4435 7.4606 -6.1381

JOB |

Energies

Energy Value Units
SCF Done: -1324.05249275 Eh
Zero-point correction 0.344072 Eh
Thermal correction to Energy 0.366067 Eh
Thermal correction to Enthalpy 0.367011 Eh
Thermal correction to Gibbs Free Energy 0.292953 Eh
Sum of electronic and zero-point Energies -1323.708420 Eh
Sum of electronic and thermal Energies -1323.686426 Eh
Sum of electronic and thermal Enthalpies -1323.685482 Eh
Sum of electronic and thermal Free Energies -1323.759540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0482 6.3920 1.3890 6.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5172 -124.7022 -119.8521 -6.4909 -9.0319 -4.2965

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