GENERAL INFO

Title: 000271186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN2O5P
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: -1673.86177196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3092 8.2494 2.2640 8.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1850 -132.8995 -120.7331 -16.2002 1.3010 7.2314

JOB |

Energies

Energy Value Units
SCF Done: -1673.86169333 Eh
Zero-point correction 0.220006 Eh
Thermal correction to Energy 0.238915 Eh
Thermal correction to Enthalpy 0.239860 Eh
Thermal correction to Gibbs Free Energy 0.170352 Eh
Sum of electronic and zero-point Energies -1673.641688 Eh
Sum of electronic and thermal Energies -1673.622778 Eh
Sum of electronic and thermal Enthalpies -1673.621834 Eh
Sum of electronic and thermal Free Energies -1673.691341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5529 -5.0187 6.9120 8.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8022 -133.4715 -118.5813 -13.3954 10.8438 3.7377

Report data Creative Commons License
This HTML file Creative Commons License