GENERAL INFO

Title: 000245474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15O5P
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: -1334.75606110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2943 -0.8108 -1.5694 2.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4219 -115.5072 -132.6599 5.7597 -1.4122 3.1743

JOB |

Energies

Energy Value Units
SCF Done: -1334.75604199 Eh
Zero-point correction 0.275431 Eh
Thermal correction to Energy 0.296995 Eh
Thermal correction to Enthalpy 0.297939 Eh
Thermal correction to Gibbs Free Energy 0.222662 Eh
Sum of electronic and zero-point Energies -1334.480611 Eh
Sum of electronic and thermal Energies -1334.459047 Eh
Sum of electronic and thermal Enthalpies -1334.458103 Eh
Sum of electronic and thermal Free Energies -1334.533379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3640 -0.8589 1.4817 2.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2879 -114.8989 -133.1570 -5.2357 -0.9426 -3.3234

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