GENERAL INFO

Title: 000058983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -1769.40485373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7472 -6.5515 3.1846 7.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1316 -157.3848 -148.6084 13.5972 12.0736 -7.3903

JOB |

Energies

Energy Value Units
SCF Done: -1769.40489721 Eh
Zero-point correction 0.460051 Eh
Thermal correction to Energy 0.486971 Eh
Thermal correction to Enthalpy 0.487915 Eh
Thermal correction to Gibbs Free Energy 0.396548 Eh
Sum of electronic and zero-point Energies -1768.944846 Eh
Sum of electronic and thermal Energies -1768.917927 Eh
Sum of electronic and thermal Enthalpies -1768.916982 Eh
Sum of electronic and thermal Free Energies -1769.008350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8121 -6.6722 2.8835 7.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5950 -154.0000 -150.2078 13.2766 14.4351 -9.9534

Report data Creative Commons License
This HTML file Creative Commons License