GENERAL INFO

Title: 000254678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClNO2P
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: -1317.15480287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0987 -3.0676 1.4886 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3313 -90.3822 -99.6830 -6.4144 7.5896 -2.3600

JOB |

Energies

Energy Value Units
SCF Done: -1317.15481233 Eh
Zero-point correction 0.179127 Eh
Thermal correction to Energy 0.194073 Eh
Thermal correction to Enthalpy 0.195018 Eh
Thermal correction to Gibbs Free Energy 0.134870 Eh
Sum of electronic and zero-point Energies -1316.975686 Eh
Sum of electronic and thermal Energies -1316.960739 Eh
Sum of electronic and thermal Enthalpies -1316.959795 Eh
Sum of electronic and thermal Free Energies -1317.019942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0958 3.2731 -0.9621 4.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7331 -89.7229 -99.2639 5.4127 -6.9695 -1.6612

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