GENERAL INFO

Title: 000043497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 2 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: -1555.62422579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4587 -0.0962 1.5134 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4875 -128.7785 -123.7951 -2.0800 6.4844 -13.8646

JOB |

Energies

Energy Value Units
SCF Done: -1555.62421396 Eh
Zero-point correction 0.282957 Eh
Thermal correction to Energy 0.300480 Eh
Thermal correction to Enthalpy 0.301424 Eh
Thermal correction to Gibbs Free Energy 0.233837 Eh
Sum of electronic and zero-point Energies -1555.341257 Eh
Sum of electronic and thermal Energies -1555.323734 Eh
Sum of electronic and thermal Enthalpies -1555.322790 Eh
Sum of electronic and thermal Free Energies -1555.390377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3541 -1.2381 1.1281 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3826 -137.1361 -113.2007 -2.9600 -1.7471 9.0701

Report data Creative Commons License
This HTML file Creative Commons License