GENERAL INFO

Title: 000000805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 12 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: -1820.77663677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0511 1.3308 -0.0325 1.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3916 -133.1156 -144.6712 -0.0874 -24.5650 0.0250

JOB |

Energies

Energy Value Units
SCF Done: -1820.77657330 Eh
Zero-point correction 0.234846 Eh
Thermal correction to Energy 0.258330 Eh
Thermal correction to Enthalpy 0.259274 Eh
Thermal correction to Gibbs Free Energy 0.182207 Eh
Sum of electronic and zero-point Energies -1820.541728 Eh
Sum of electronic and thermal Energies -1820.518243 Eh
Sum of electronic and thermal Enthalpies -1820.517299 Eh
Sum of electronic and thermal Free Energies -1820.594366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 -1.3306 -0.0273 1.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9536 -133.0326 -140.1139 -0.0773 25.0004 -0.0458

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