GENERAL INFO

Title: 000279166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClO3P
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: -1297.74846012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6968 -0.2990 -0.0015 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3808 -86.3322 -85.2317 15.5980 -0.0042 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1297.74844138 Eh
Zero-point correction 0.137416 Eh
Thermal correction to Energy 0.150143 Eh
Thermal correction to Enthalpy 0.151087 Eh
Thermal correction to Gibbs Free Energy 0.096870 Eh
Sum of electronic and zero-point Energies -1297.611026 Eh
Sum of electronic and thermal Energies -1297.598298 Eh
Sum of electronic and thermal Enthalpies -1297.597354 Eh
Sum of electronic and thermal Free Energies -1297.651571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6665 0.3629 0.0013 0.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3520 -83.1628 -85.2322 -16.7812 0.0113 0.0107

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