GENERAL INFO

Title: 000070090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 2 N 1 O 2 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: -1504.13879723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1310 0.0729 1.1204 1.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8246 -60.6582 -65.0686 0.7822 3.4522 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1504.13879616 Eh
Zero-point correction 0.019646 Eh
Thermal correction to Energy 0.027901 Eh
Thermal correction to Enthalpy 0.028845 Eh
Thermal correction to Gibbs Free Energy -0.015406 Eh
Sum of electronic and zero-point Energies -1504.119150 Eh
Sum of electronic and thermal Energies -1504.110895 Eh
Sum of electronic and thermal Enthalpies -1504.109951 Eh
Sum of electronic and thermal Free Energies -1504.154202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1574 -0.0168 -1.0952 1.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8686 -60.4932 -65.2835 -0.0380 -2.9445 0.0152

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