GENERAL INFO

Title: 000208506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1465.16923227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6309 -2.8558 -2.1362 3.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9504 -93.7217 -99.7667 4.9319 8.7711 -4.5410

JOB |

Energies

Energy Value Units
SCF Done: -1465.16928581 Eh
Zero-point correction 0.154633 Eh
Thermal correction to Energy 0.170866 Eh
Thermal correction to Enthalpy 0.171811 Eh
Thermal correction to Gibbs Free Energy 0.107708 Eh
Sum of electronic and zero-point Energies -1465.014653 Eh
Sum of electronic and thermal Energies -1464.998419 Eh
Sum of electronic and thermal Enthalpies -1464.997475 Eh
Sum of electronic and thermal Free Energies -1465.061577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7249 1.2073 -3.3090 3.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7506 -91.6946 -102.7240 1.4502 -9.7393 -0.6981

Report data Creative Commons License
This HTML file Creative Commons License