GENERAL INFO

Title: 000049429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33306
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: -1212.79771669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3439 2.3232 -0.7308 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6565 -138.3531 -120.1445 6.9418 -1.3518 11.6910

JOB |

Energies

Energy Value Units
SCF Done: -1212.79776398 Eh
Zero-point correction 0.350816 Eh
Thermal correction to Energy 0.369836 Eh
Thermal correction to Enthalpy 0.370780 Eh
Thermal correction to Gibbs Free Energy 0.299871 Eh
Sum of electronic and zero-point Energies -1212.446948 Eh
Sum of electronic and thermal Energies -1212.427928 Eh
Sum of electronic and thermal Enthalpies -1212.426984 Eh
Sum of electronic and thermal Free Energies -1212.497893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7220 -2.1095 -0.5679 2.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8329 -135.7399 -118.6168 8.6565 2.2522 -9.6888

Report data Creative Commons License
This HTML file Creative Commons License