GENERAL INFO

Title: 000041640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 1 O 5
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: -1549.25867063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3303 1.6214 -0.0145 2.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4625 -146.1126 -145.9801 -16.9940 12.0708 4.0730

JOB |

Energies

Energy Value Units
SCF Done: -1549.25867240 Eh
Zero-point correction 0.344252 Eh
Thermal correction to Energy 0.368087 Eh
Thermal correction to Enthalpy 0.369031 Eh
Thermal correction to Gibbs Free Energy 0.288309 Eh
Sum of electronic and zero-point Energies -1548.914421 Eh
Sum of electronic and thermal Energies -1548.890586 Eh
Sum of electronic and thermal Enthalpies -1548.889642 Eh
Sum of electronic and thermal Free Energies -1548.970364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2872 -1.6818 0.0271 2.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5991 -144.7047 -146.2757 17.0538 -12.2333 3.9785

Report data Creative Commons License
This HTML file Creative Commons License