GENERAL INFO

Title: 000277711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClO3P
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: -1759.17421581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3794 -1.4286 2.0437 3.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8592 -156.8731 -143.0248 5.5784 -0.1656 6.3578

JOB |

Energies

Energy Value Units
SCF Done: -1759.17404299 Eh
Zero-point correction 0.297534 Eh
Thermal correction to Energy 0.318056 Eh
Thermal correction to Enthalpy 0.319001 Eh
Thermal correction to Gibbs Free Energy 0.243845 Eh
Sum of electronic and zero-point Energies -1758.876509 Eh
Sum of electronic and thermal Energies -1758.855987 Eh
Sum of electronic and thermal Enthalpies -1758.855042 Eh
Sum of electronic and thermal Free Energies -1758.930198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0978 1.9938 -1.8726 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9487 -157.9819 -141.7770 -0.1987 -1.0507 4.2274

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