GENERAL INFO

Title: 000209779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 1 O 6 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: -1694.91438411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0074 1.0614 -3.8356 8.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8564 -114.5455 -128.6617 1.0502 12.0176 1.4317

JOB |

Energies

Energy Value Units
SCF Done: -1694.91432680 Eh
Zero-point correction 0.226764 Eh
Thermal correction to Energy 0.247215 Eh
Thermal correction to Enthalpy 0.248159 Eh
Thermal correction to Gibbs Free Energy 0.173833 Eh
Sum of electronic and zero-point Energies -1694.687563 Eh
Sum of electronic and thermal Energies -1694.667112 Eh
Sum of electronic and thermal Enthalpies -1694.666168 Eh
Sum of electronic and thermal Free Energies -1694.740494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1056 -0.9952 3.6689 8.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2248 -116.9446 -126.0437 7.2832 -9.7784 5.4271

Report data Creative Commons License
This HTML file Creative Commons License