GENERAL INFO

Title: 000016124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -1174.84070747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4005 0.9323 0.4896 2.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1248 -75.0333 -64.8564 -7.8957 13.9064 4.9177

JOB |

Energies

Energy Value Units
SCF Done: -1174.84070517 Eh
Zero-point correction 0.091114 Eh
Thermal correction to Energy 0.103250 Eh
Thermal correction to Enthalpy 0.104194 Eh
Thermal correction to Gibbs Free Energy 0.052729 Eh
Sum of electronic and zero-point Energies -1174.749591 Eh
Sum of electronic and thermal Energies -1174.737455 Eh
Sum of electronic and thermal Enthalpies -1174.736511 Eh
Sum of electronic and thermal Free Energies -1174.787976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4480 -0.9286 -0.1262 2.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2157 -70.9992 -69.4027 3.3526 -15.7436 6.2678

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