GENERAL INFO

Title: 000038466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 Cl 2 N 1 O 1
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: -1558.16493380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2459 -0.3216 -3.1884 3.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7864 -122.7111 -119.0701 -11.2871 19.6879 8.9803

JOB |

Energies

Energy Value Units
SCF Done: -1558.16488856 Eh
Zero-point correction 0.335962 Eh
Thermal correction to Energy 0.357271 Eh
Thermal correction to Enthalpy 0.358216 Eh
Thermal correction to Gibbs Free Energy 0.280038 Eh
Sum of electronic and zero-point Energies -1557.828927 Eh
Sum of electronic and thermal Energies -1557.807617 Eh
Sum of electronic and thermal Enthalpies -1557.806673 Eh
Sum of electronic and thermal Free Energies -1557.884851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4056 0.1405 3.1851 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9704 -124.1256 -115.7592 12.7426 -17.4040 7.7759

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