GENERAL INFO

Title: 000058551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1172.35246602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4492 1.5517 -0.6024 2.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6307 -125.8861 -114.0721 -6.2290 -5.4177 -1.3703

JOB |

Energies

Energy Value Units
SCF Done: -1172.35241277 Eh
Zero-point correction 0.304368 Eh
Thermal correction to Energy 0.321012 Eh
Thermal correction to Enthalpy 0.321956 Eh
Thermal correction to Gibbs Free Energy 0.257709 Eh
Sum of electronic and zero-point Energies -1172.048044 Eh
Sum of electronic and thermal Energies -1172.031401 Eh
Sum of electronic and thermal Enthalpies -1172.030457 Eh
Sum of electronic and thermal Free Energies -1172.094703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6259 -1.2733 -0.7787 2.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0880 -123.7215 -114.3428 -7.0339 4.5920 -0.5097

Report data Creative Commons License
This HTML file Creative Commons License