GENERAL INFO

Title: 000181144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 O 4 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: -952.747289082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9851 1.8498 -3.6246 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8479 -80.3737 -85.4367 2.6638 -9.7356 2.5013

JOB |

Energies

Energy Value Units
SCF Done: -952.747301321 Eh
Zero-point correction 0.179808 Eh
Thermal correction to Energy 0.193175 Eh
Thermal correction to Enthalpy 0.194119 Eh
Thermal correction to Gibbs Free Energy 0.138911 Eh
Sum of electronic and zero-point Energies -952.567493 Eh
Sum of electronic and thermal Energies -952.554127 Eh
Sum of electronic and thermal Enthalpies -952.553183 Eh
Sum of electronic and thermal Free Energies -952.608390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8231 3.5185 2.1148 4.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2104 -83.7441 -82.0726 -5.9824 -5.4272 -3.2381

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