GENERAL INFO

Title: 000000208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 9 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: -1253.55446943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3444 2.6495 -4.0244 5.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7261 -112.8156 -91.2880 -9.4662 12.9037 -1.0612

JOB |

Energies

Energy Value Units
SCF Done: -1253.55461412 Eh
Zero-point correction 0.212782 Eh
Thermal correction to Energy 0.230135 Eh
Thermal correction to Enthalpy 0.231079 Eh
Thermal correction to Gibbs Free Energy 0.169302 Eh
Sum of electronic and zero-point Energies -1253.341832 Eh
Sum of electronic and thermal Energies -1253.324480 Eh
Sum of electronic and thermal Enthalpies -1253.323535 Eh
Sum of electronic and thermal Free Energies -1253.385312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1470 4.0394 2.0223 5.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8426 -111.9850 -97.6937 12.5706 7.6303 10.7870

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