GENERAL INFO

Title: 000162477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 15 P 3
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: -2387.97207533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9160 3.0328 -4.4562 6.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3184 -139.5274 -184.6212 -1.4528 -0.2875 -3.6850

JOB |

Energies

Energy Value Units
SCF Done: -2387.97201623 Eh
Zero-point correction 0.254409 Eh
Thermal correction to Energy 0.282512 Eh
Thermal correction to Enthalpy 0.283456 Eh
Thermal correction to Gibbs Free Energy 0.195385 Eh
Sum of electronic and zero-point Energies -2387.717608 Eh
Sum of electronic and thermal Energies -2387.689505 Eh
Sum of electronic and thermal Enthalpies -2387.688560 Eh
Sum of electronic and thermal Free Energies -2387.776632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4591 4.0975 -0.9436 6.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1977 -174.4493 -154.8357 -0.8359 -6.1025 19.1352

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