GENERAL INFO

Title: 000059305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 Cl 1 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: -1330.80894761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7145 -0.2100 -3.4252 3.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3866 -153.9826 -142.5622 9.0905 -15.0759 -6.7321

JOB |

Energies

Energy Value Units
SCF Done: -1330.80884585 Eh
Zero-point correction 0.449648 Eh
Thermal correction to Energy 0.475493 Eh
Thermal correction to Enthalpy 0.476438 Eh
Thermal correction to Gibbs Free Energy 0.385029 Eh
Sum of electronic and zero-point Energies -1330.359198 Eh
Sum of electronic and thermal Energies -1330.333352 Eh
Sum of electronic and thermal Enthalpies -1330.332408 Eh
Sum of electronic and thermal Free Energies -1330.423817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7599 -0.7687 -3.3343 3.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2785 -148.3165 -146.9496 12.9420 11.4463 9.6733

Report data Creative Commons License
This HTML file Creative Commons License