GENERAL INFO

Title: 000053890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 Cl 1 N 3 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: -1323.57538580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 2.6092 3.3173 5.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0842 -131.6666 -135.1444 8.8638 9.7708 1.3209

JOB |

Energies

Energy Value Units
SCF Done: -1323.57534140 Eh
Zero-point correction 0.396594 Eh
Thermal correction to Energy 0.420923 Eh
Thermal correction to Enthalpy 0.421867 Eh
Thermal correction to Gibbs Free Energy 0.337363 Eh
Sum of electronic and zero-point Energies -1323.178747 Eh
Sum of electronic and thermal Energies -1323.154419 Eh
Sum of electronic and thermal Enthalpies -1323.153475 Eh
Sum of electronic and thermal Free Energies -1323.237979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9384 4.1332 0.5904 5.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4428 -132.0872 -134.1380 -11.9116 -3.1411 1.3398

Report data Creative Commons License
This HTML file Creative Commons License