GENERAL INFO

Title: 000044036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1135.47116888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2666 -0.3346 -0.2763 2.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8568 -110.3456 -108.6841 1.7098 -0.4940 -3.5741

JOB |

Energies

Energy Value Units
SCF Done: -1135.47108733 Eh
Zero-point correction 0.320744 Eh
Thermal correction to Energy 0.337718 Eh
Thermal correction to Enthalpy 0.338662 Eh
Thermal correction to Gibbs Free Energy 0.274987 Eh
Sum of electronic and zero-point Energies -1135.150343 Eh
Sum of electronic and thermal Energies -1135.133370 Eh
Sum of electronic and thermal Enthalpies -1135.132426 Eh
Sum of electronic and thermal Free Energies -1135.196100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2834 0.1070 -0.3211 2.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6645 -108.5321 -110.3829 0.3625 0.1115 3.5791

Report data Creative Commons License
This HTML file Creative Commons License