GENERAL INFO

Title: 000164902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 2 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: -1799.47299739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9706 -1.6798 1.9667 3.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5137 -139.2379 -126.7293 7.3522 -8.3460 11.6410

JOB |

Energies

Energy Value Units
SCF Done: -1799.47290640 Eh
Zero-point correction 0.325612 Eh
Thermal correction to Energy 0.348951 Eh
Thermal correction to Enthalpy 0.349896 Eh
Thermal correction to Gibbs Free Energy 0.269275 Eh
Sum of electronic and zero-point Energies -1799.147294 Eh
Sum of electronic and thermal Energies -1799.123955 Eh
Sum of electronic and thermal Enthalpies -1799.123011 Eh
Sum of electronic and thermal Free Energies -1799.203632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7645 1.5876 2.2219 3.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5458 -137.7411 -129.8231 7.9844 11.1652 -13.4544

Report data Creative Commons License
This HTML file Creative Commons License