GENERAL INFO

Title: 000205637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21O4P
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: -1377.36400597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1708 -1.3213 -1.9594 3.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3812 -115.0927 -150.7362 -7.0315 -1.6626 -1.6862

JOB |

Energies

Energy Value Units
SCF Done: -1377.36394495 Eh
Zero-point correction 0.355473 Eh
Thermal correction to Energy 0.379460 Eh
Thermal correction to Enthalpy 0.380404 Eh
Thermal correction to Gibbs Free Energy 0.297462 Eh
Sum of electronic and zero-point Energies -1377.008472 Eh
Sum of electronic and thermal Energies -1376.984485 Eh
Sum of electronic and thermal Enthalpies -1376.983541 Eh
Sum of electronic and thermal Free Energies -1377.066483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7877 2.3851 1.9964 3.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1275 -146.7591 -150.9968 0.5393 -2.8259 -2.1124

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