GENERAL INFO

Title: 000259108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15O5P
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: -1410.86904084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7093 -4.6446 1.9584 6.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4386 -129.2523 -143.9502 15.7009 1.0770 7.1286

JOB |

Energies

Energy Value Units
SCF Done: -1410.86904940 Eh
Zero-point correction 0.288043 Eh
Thermal correction to Energy 0.309435 Eh
Thermal correction to Enthalpy 0.310379 Eh
Thermal correction to Gibbs Free Energy 0.237331 Eh
Sum of electronic and zero-point Energies -1410.581006 Eh
Sum of electronic and thermal Energies -1410.559614 Eh
Sum of electronic and thermal Enthalpies -1410.558670 Eh
Sum of electronic and thermal Free Energies -1410.631718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1849 -3.8181 2.6614 6.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0564 -125.7302 -145.7683 12.8797 -1.3582 1.0487

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