GENERAL INFO

Title: 000134772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 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: -1098.60212696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2527 0.6394 0.0206 3.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1590 -111.7674 -106.6290 3.5684 -1.5274 1.1474

JOB |

Energies

Energy Value Units
SCF Done: -1098.60213987 Eh
Zero-point correction 0.333833 Eh
Thermal correction to Energy 0.352069 Eh
Thermal correction to Enthalpy 0.353013 Eh
Thermal correction to Gibbs Free Energy 0.286660 Eh
Sum of electronic and zero-point Energies -1098.268307 Eh
Sum of electronic and thermal Energies -1098.250071 Eh
Sum of electronic and thermal Enthalpies -1098.249127 Eh
Sum of electronic and thermal Free Energies -1098.315480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2722 -0.4923 -0.1839 3.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3722 -112.0949 -106.5538 4.0512 0.6606 -1.0979

Report data Creative Commons License
This HTML file Creative Commons License