GENERAL INFO

Title: 000155037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 6 P 2
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: -1444.83053865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.0118 -0.0001 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8487 -105.6882 -113.7449 -0.0004 4.1832 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1444.83054006 Eh
Zero-point correction 0.197767 Eh
Thermal correction to Energy 0.216706 Eh
Thermal correction to Enthalpy 0.217650 Eh
Thermal correction to Gibbs Free Energy 0.148057 Eh
Sum of electronic and zero-point Energies -1444.632773 Eh
Sum of electronic and thermal Energies -1444.613834 Eh
Sum of electronic and thermal Enthalpies -1444.612890 Eh
Sum of electronic and thermal Free Energies -1444.682483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.0118 0.0000 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8054 -105.3350 -113.7882 -0.0003 -4.1001 0.0000

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