GENERAL INFO

Title: 000057853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1173.53001748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9458 -1.2392 0.4661 3.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9626 -109.9117 -119.3296 6.7318 1.9005 1.3979

JOB |

Energies

Energy Value Units
SCF Done: -1173.53001334 Eh
Zero-point correction 0.323860 Eh
Thermal correction to Energy 0.342293 Eh
Thermal correction to Enthalpy 0.343237 Eh
Thermal correction to Gibbs Free Energy 0.274537 Eh
Sum of electronic and zero-point Energies -1173.206154 Eh
Sum of electronic and thermal Energies -1173.187721 Eh
Sum of electronic and thermal Enthalpies -1173.186776 Eh
Sum of electronic and thermal Free Energies -1173.255477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0322 0.9732 -0.5406 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8216 -108.9895 -119.3160 -3.8048 -1.3877 1.6202

Report data Creative Commons License
This HTML file Creative Commons License