GENERAL INFO

Title: 000053198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 2 N 1 O 3
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: -1819.07654002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9722 0.3312 4.3480 5.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4778 -141.3883 -143.4945 -4.8971 14.9229 -2.0832

JOB |

Energies

Energy Value Units
SCF Done: -1819.07639694 Eh
Zero-point correction 0.296959 Eh
Thermal correction to Energy 0.318317 Eh
Thermal correction to Enthalpy 0.319261 Eh
Thermal correction to Gibbs Free Energy 0.242837 Eh
Sum of electronic and zero-point Energies -1818.779438 Eh
Sum of electronic and thermal Energies -1818.758080 Eh
Sum of electronic and thermal Enthalpies -1818.757136 Eh
Sum of electronic and thermal Free Energies -1818.833560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9804 -1.2246 4.1787 5.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6985 -141.6712 -141.5684 -0.0759 -13.9017 2.8157

Report data Creative Commons License
This HTML file Creative Commons License