GENERAL INFO

Title: 000003418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 O 6 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: -1062.62464895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9228 1.6413 2.6811 6.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5880 -74.4201 -88.2522 6.0162 8.6629 1.1467

JOB |

Energies

Energy Value Units
SCF Done: -1062.62464224 Eh
Zero-point correction 0.137943 Eh
Thermal correction to Energy 0.151659 Eh
Thermal correction to Enthalpy 0.152604 Eh
Thermal correction to Gibbs Free Energy 0.096681 Eh
Sum of electronic and zero-point Energies -1062.486699 Eh
Sum of electronic and thermal Energies -1062.472983 Eh
Sum of electronic and thermal Enthalpies -1062.472039 Eh
Sum of electronic and thermal Free Energies -1062.527961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1762 -0.3777 2.5836 6.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2659 -73.1031 -87.7926 0.5925 -6.5333 -2.7382

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