GENERAL INFO

Title: 000237516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN2O2P
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: -1293.92481212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1644 3.4306 0.3545 4.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0831 -80.4998 -84.3856 -4.9927 2.4014 -5.1098

JOB |

Energies

Energy Value Units
SCF Done: -1293.92481338 Eh
Zero-point correction 0.141060 Eh
Thermal correction to Energy 0.153672 Eh
Thermal correction to Enthalpy 0.154616 Eh
Thermal correction to Gibbs Free Energy 0.101451 Eh
Sum of electronic and zero-point Energies -1293.783753 Eh
Sum of electronic and thermal Energies -1293.771141 Eh
Sum of electronic and thermal Enthalpies -1293.770197 Eh
Sum of electronic and thermal Free Energies -1293.823362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4074 3.2041 -0.1944 4.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2281 -81.7971 -83.0725 -4.9724 3.2370 -5.7378

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