GENERAL INFO

Title: 000279175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13O5P
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: -1219.36873162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0995 -2.7761 2.3485 4.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0888 -107.4881 -114.9382 -14.5172 -5.1804 5.9324

JOB |

Energies

Energy Value Units
SCF Done: -1219.36868785 Eh
Zero-point correction 0.233232 Eh
Thermal correction to Energy 0.252737 Eh
Thermal correction to Enthalpy 0.253681 Eh
Thermal correction to Gibbs Free Energy 0.182910 Eh
Sum of electronic and zero-point Energies -1219.135455 Eh
Sum of electronic and thermal Energies -1219.115951 Eh
Sum of electronic and thermal Enthalpies -1219.115007 Eh
Sum of electronic and thermal Free Energies -1219.185778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4636 2.0108 2.6061 4.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9809 -101.4475 -116.1167 -12.2304 3.3245 -4.8189

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