GENERAL INFO

Title: 000009300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 1 N 1 O 3 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: -1549.26006019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0879 2.0441 -3.2562 4.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5342 -127.6385 -119.6018 14.9914 -12.0535 3.2448

JOB |

Energies

Energy Value Units
SCF Done: -1549.26008244 Eh
Zero-point correction 0.293164 Eh
Thermal correction to Energy 0.314904 Eh
Thermal correction to Enthalpy 0.315848 Eh
Thermal correction to Gibbs Free Energy 0.241305 Eh
Sum of electronic and zero-point Energies -1548.966918 Eh
Sum of electronic and thermal Energies -1548.945179 Eh
Sum of electronic and thermal Enthalpies -1548.944234 Eh
Sum of electronic and thermal Free Energies -1549.018777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0049 3.2188 2.2181 4.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7630 -129.8320 -119.1570 -17.0916 -5.2815 -0.0838

Report data Creative Commons License
This HTML file Creative Commons License