GENERAL INFO

Title: 000190807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 O 7
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: -1639.48344771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5301 -2.8162 2.3509 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3993 -175.9458 -137.9537 18.3875 -21.0916 0.0757

JOB |

Energies

Energy Value Units
SCF Done: -1639.48337564 Eh
Zero-point correction 0.330035 Eh
Thermal correction to Energy 0.354984 Eh
Thermal correction to Enthalpy 0.355928 Eh
Thermal correction to Gibbs Free Energy 0.270838 Eh
Sum of electronic and zero-point Energies -1639.153341 Eh
Sum of electronic and thermal Energies -1639.128392 Eh
Sum of electronic and thermal Enthalpies -1639.127447 Eh
Sum of electronic and thermal Free Energies -1639.212538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9031 2.8632 1.5750 5.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8679 -178.3178 -142.2979 16.9399 14.8091 0.8145

Report data Creative Commons License
This HTML file Creative Commons License