GENERAL INFO

Title: 000074687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 1 O 3 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: -1313.78069278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0350 1.4915 0.7092 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2096 -77.6628 -89.9597 1.5504 -2.5111 -6.1320

JOB |

Energies

Energy Value Units
SCF Done: -1313.78067073 Eh
Zero-point correction 0.127228 Eh
Thermal correction to Energy 0.140074 Eh
Thermal correction to Enthalpy 0.141018 Eh
Thermal correction to Gibbs Free Energy 0.086164 Eh
Sum of electronic and zero-point Energies -1313.653443 Eh
Sum of electronic and thermal Energies -1313.640597 Eh
Sum of electronic and thermal Enthalpies -1313.639652 Eh
Sum of electronic and thermal Free Energies -1313.694506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0804 1.4235 0.6520 3.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1426 -77.6133 -89.7945 1.2158 -2.1207 -6.4797

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