GENERAL INFO

Title: 000281249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23O6P
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: -1262.40804416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3275 -3.2163 3.0055 4.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0308 -113.6978 -132.0764 -4.0310 7.4091 4.4725

JOB |

Energies

Energy Value Units
SCF Done: -1262.40798658 Eh
Zero-point correction 0.341283 Eh
Thermal correction to Energy 0.365699 Eh
Thermal correction to Enthalpy 0.366643 Eh
Thermal correction to Gibbs Free Energy 0.284514 Eh
Sum of electronic and zero-point Energies -1262.066704 Eh
Sum of electronic and thermal Energies -1262.042288 Eh
Sum of electronic and thermal Enthalpies -1262.041344 Eh
Sum of electronic and thermal Free Energies -1262.123473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2223 3.0206 2.2996 4.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6505 -112.6423 -129.2315 -5.7234 -6.6472 -6.0337

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