GENERAL INFO

Title: 000103434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 3
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: -1281.66422420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8142 -1.3054 -5.7424 5.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2745 -114.1466 -140.8166 0.7256 6.9971 -1.3398

JOB |

Energies

Energy Value Units
SCF Done: -1281.66422805 Eh
Zero-point correction 0.309063 Eh
Thermal correction to Energy 0.329691 Eh
Thermal correction to Enthalpy 0.330636 Eh
Thermal correction to Gibbs Free Energy 0.257278 Eh
Sum of electronic and zero-point Energies -1281.355165 Eh
Sum of electronic and thermal Energies -1281.334537 Eh
Sum of electronic and thermal Enthalpies -1281.333592 Eh
Sum of electronic and thermal Free Energies -1281.406950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6114 1.3110 -5.7661 5.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3369 -113.7772 -141.5662 0.0953 -8.4313 0.3637

Report data Creative Commons License
This HTML file Creative Commons License