GENERAL INFO

Title: 000126463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 14 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: -2273.56434719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4434 -1.2108 5.6706 7.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7624 -160.5537 -149.3821 25.2986 -9.2998 -8.6268

JOB |

Energies

Energy Value Units
SCF Done: -2273.56430601 Eh
Zero-point correction 0.222639 Eh
Thermal correction to Energy 0.249027 Eh
Thermal correction to Enthalpy 0.249971 Eh
Thermal correction to Gibbs Free Energy 0.166301 Eh
Sum of electronic and zero-point Energies -2273.341667 Eh
Sum of electronic and thermal Energies -2273.315279 Eh
Sum of electronic and thermal Enthalpies -2273.314335 Eh
Sum of electronic and thermal Free Energies -2273.398005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6533 -4.2302 -4.8671 7.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5780 -174.3915 -154.5920 19.5818 9.6592 0.5190

Report data Creative Commons License
This HTML file Creative Commons License