GENERAL INFO

Title: 000088120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 2 N 2 O 2
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: -1763.59525510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7468 -1.8340 -0.4818 2.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5678 -147.6025 -129.6093 4.8904 0.1834 -2.3720

JOB |

Energies

Energy Value Units
SCF Done: -1763.59523760 Eh
Zero-point correction 0.350525 Eh
Thermal correction to Energy 0.374003 Eh
Thermal correction to Enthalpy 0.374947 Eh
Thermal correction to Gibbs Free Energy 0.292126 Eh
Sum of electronic and zero-point Energies -1763.244712 Eh
Sum of electronic and thermal Energies -1763.221235 Eh
Sum of electronic and thermal Enthalpies -1763.220290 Eh
Sum of electronic and thermal Free Energies -1763.303111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7512 1.8837 0.2011 2.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7172 -148.3658 -129.2907 -5.8479 0.1247 0.1638

Report data Creative Commons License
This HTML file Creative Commons License