GENERAL INFO

Title: 000298014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13O5P
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: -1105.15408748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6458 1.2404 -3.3780 5.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3712 -96.0803 -105.2323 -0.6964 -3.6995 2.0425

JOB |

Energies

Energy Value Units
SCF Done: -1105.15408496 Eh
Zero-point correction 0.216084 Eh
Thermal correction to Energy 0.234494 Eh
Thermal correction to Enthalpy 0.235438 Eh
Thermal correction to Gibbs Free Energy 0.167565 Eh
Sum of electronic and zero-point Energies -1104.938001 Eh
Sum of electronic and thermal Energies -1104.919591 Eh
Sum of electronic and thermal Enthalpies -1104.918647 Eh
Sum of electronic and thermal Free Energies -1104.986520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0554 1.2266 2.7350 5.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6592 -97.0503 -104.7997 -3.6699 -6.6223 -3.5191

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