GENERAL INFO

Title: 000000616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 O 10 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: -1367.92490044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0224 3.7784 -2.4167 4.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8038 -117.8136 -110.6001 -24.3167 4.8868 -1.8389

JOB |

Energies

Energy Value Units
SCF Done: -1367.92494917 Eh
Zero-point correction 0.241372 Eh
Thermal correction to Energy 0.263103 Eh
Thermal correction to Enthalpy 0.264047 Eh
Thermal correction to Gibbs Free Energy 0.188563 Eh
Sum of electronic and zero-point Energies -1367.683577 Eh
Sum of electronic and thermal Energies -1367.661846 Eh
Sum of electronic and thermal Enthalpies -1367.660902 Eh
Sum of electronic and thermal Free Energies -1367.736386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0172 -4.4823 0.2119 4.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0201 -115.1405 -112.9694 22.3541 6.6775 -2.7572

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