GENERAL INFO

Title: 000083133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1027.68363294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7528 -1.4988 -1.1409 3.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5512 -86.9490 -93.6718 8.5681 4.9705 -2.6011

JOB |

Energies

Energy Value Units
SCF Done: -1027.68364183 Eh
Zero-point correction 0.169741 Eh
Thermal correction to Energy 0.183890 Eh
Thermal correction to Enthalpy 0.184834 Eh
Thermal correction to Gibbs Free Energy 0.127309 Eh
Sum of electronic and zero-point Energies -1027.513900 Eh
Sum of electronic and thermal Energies -1027.499752 Eh
Sum of electronic and thermal Enthalpies -1027.498808 Eh
Sum of electronic and thermal Free Energies -1027.556333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7269 -1.6633 0.9602 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4947 -87.7211 -92.9442 -8.0525 3.2156 3.9423

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