GENERAL INFO

Title: 000242549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15O3P
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: -1146.38503160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4636 0.9821 3.8015 3.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9861 -105.3950 -128.3872 -3.9261 -11.3833 -7.1418

JOB |

Energies

Energy Value Units
SCF Done: -1146.38503085 Eh
Zero-point correction 0.262036 Eh
Thermal correction to Energy 0.280479 Eh
Thermal correction to Enthalpy 0.281423 Eh
Thermal correction to Gibbs Free Energy 0.214322 Eh
Sum of electronic and zero-point Energies -1146.122995 Eh
Sum of electronic and thermal Energies -1146.104552 Eh
Sum of electronic and thermal Enthalpies -1146.103608 Eh
Sum of electronic and thermal Free Energies -1146.170709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4717 0.9073 -3.8188 3.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2894 -104.7443 -128.7292 3.5860 -10.2142 6.0373

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