GENERAL INFO

Title: 000279186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11O4P
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: -1143.04065078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6936 3.2912 -2.0536 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0714 -108.0572 -113.8674 -14.3562 -0.7971 1.0539

JOB |

Energies

Energy Value Units
SCF Done: -1143.04061119 Eh
Zero-point correction 0.209755 Eh
Thermal correction to Energy 0.226538 Eh
Thermal correction to Enthalpy 0.227482 Eh
Thermal correction to Gibbs Free Energy 0.163850 Eh
Sum of electronic and zero-point Energies -1142.830856 Eh
Sum of electronic and thermal Energies -1142.814074 Eh
Sum of electronic and thermal Enthalpies -1142.813129 Eh
Sum of electronic and thermal Free Energies -1142.876762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2984 -2.0744 -3.4542 4.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1658 -109.3128 -114.2790 -12.7565 -3.8540 0.3377

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