GENERAL INFO

Title: 000071848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1713.19700251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6519 11.3586 -3.1749 13.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9531 -88.6701 -129.0764 -19.8306 8.7025 -5.5023

JOB |

Energies

Energy Value Units
SCF Done: -1713.19696413 Eh
Zero-point correction 0.419193 Eh
Thermal correction to Energy 0.443257 Eh
Thermal correction to Enthalpy 0.444201 Eh
Thermal correction to Gibbs Free Energy 0.362730 Eh
Sum of electronic and zero-point Energies -1712.777771 Eh
Sum of electronic and thermal Energies -1712.753708 Eh
Sum of electronic and thermal Enthalpies -1712.752763 Eh
Sum of electronic and thermal Free Energies -1712.834234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6292 -10.3585 -3.5488 13.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7096 -97.4457 -127.0720 -25.0453 -9.8943 4.0643

Report data Creative Commons License
This HTML file Creative Commons License