GENERAL INFO

Title: 000103372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 O 5 P 1
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: -1027.88282457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3006 1.9553 1.2554 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7211 -90.1693 -87.8027 -17.1255 -4.7666 -2.9230

JOB |

Energies

Energy Value Units
SCF Done: -1027.88282294 Eh
Zero-point correction 0.184307 Eh
Thermal correction to Energy 0.199498 Eh
Thermal correction to Enthalpy 0.200443 Eh
Thermal correction to Gibbs Free Energy 0.139740 Eh
Sum of electronic and zero-point Energies -1027.698516 Eh
Sum of electronic and thermal Energies -1027.683325 Eh
Sum of electronic and thermal Enthalpies -1027.682380 Eh
Sum of electronic and thermal Free Energies -1027.743083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2725 -1.8322 1.4347 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0492 -89.9048 -88.4328 -15.4821 5.4236 3.2983

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