GENERAL INFO

Title: 000045211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1212.79748359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2816 -2.6188 0.8112 3.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6530 -140.7871 -118.8397 -6.6069 0.4037 8.8533

JOB |

Energies

Energy Value Units
SCF Done: -1212.79752077 Eh
Zero-point correction 0.350854 Eh
Thermal correction to Energy 0.371675 Eh
Thermal correction to Enthalpy 0.372619 Eh
Thermal correction to Gibbs Free Energy 0.295637 Eh
Sum of electronic and zero-point Energies -1212.446667 Eh
Sum of electronic and thermal Energies -1212.425846 Eh
Sum of electronic and thermal Enthalpies -1212.424902 Eh
Sum of electronic and thermal Free Energies -1212.501884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5908 -2.4850 0.6730 3.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0257 -138.1600 -118.0124 -8.4242 0.8217 7.3369

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