GENERAL INFO

Title: 000000603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2461
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: -1253.55148826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0520 -1.3377 3.2102 3.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0565 -106.5514 -108.3690 -0.1040 8.0925 -0.6702

JOB |

Energies

Energy Value Units
SCF Done: -1253.55142346 Eh
Zero-point correction 0.209846 Eh
Thermal correction to Energy 0.228511 Eh
Thermal correction to Enthalpy 0.229455 Eh
Thermal correction to Gibbs Free Energy 0.161989 Eh
Sum of electronic and zero-point Energies -1253.341578 Eh
Sum of electronic and thermal Energies -1253.322913 Eh
Sum of electronic and thermal Enthalpies -1253.321969 Eh
Sum of electronic and thermal Free Energies -1253.389435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4172 2.3122 -2.5641 3.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1403 -107.1573 -105.7001 -5.9095 1.7156 -0.9019

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