GENERAL INFO

Title: 000151092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 1 O 5 P 1
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: -1737.55279375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9241 1.8907 4.8499 8.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6758 -137.2149 -143.3645 -9.0599 -6.8831 -6.2986

JOB |

Energies

Energy Value Units
SCF Done: -1737.55277926 Eh
Zero-point correction 0.309107 Eh
Thermal correction to Energy 0.331868 Eh
Thermal correction to Enthalpy 0.332812 Eh
Thermal correction to Gibbs Free Energy 0.251887 Eh
Sum of electronic and zero-point Energies -1737.243672 Eh
Sum of electronic and thermal Energies -1737.220912 Eh
Sum of electronic and thermal Enthalpies -1737.219968 Eh
Sum of electronic and thermal Free Energies -1737.300893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2302 0.4515 -4.7513 8.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0467 -142.8117 -142.8633 16.8291 -5.6920 6.6453

Report data Creative Commons License
This HTML file Creative Commons License