GENERAL INFO

Title: 000096444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 O 6 P 2
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: -1528.09026374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1621 1.2221 -4.2205 5.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9895 -117.6406 -123.7081 10.5933 5.8227 -1.9704

JOB |

Energies

Energy Value Units
SCF Done: -1528.09009291 Eh
Zero-point correction 0.341727 Eh
Thermal correction to Energy 0.366882 Eh
Thermal correction to Enthalpy 0.367826 Eh
Thermal correction to Gibbs Free Energy 0.281980 Eh
Sum of electronic and zero-point Energies -1527.748366 Eh
Sum of electronic and thermal Energies -1527.723211 Eh
Sum of electronic and thermal Enthalpies -1527.722266 Eh
Sum of electronic and thermal Free Energies -1527.808113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8205 3.2759 -1.9941 5.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1536 -117.7638 -126.5068 4.9246 10.2338 3.3731

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