GENERAL INFO

Title: 000070446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47125
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: -1528.07285333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 -5.1379 0.0012 5.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5530 -123.4806 -142.7283 0.0222 -17.8882 -0.0337

JOB |

Energies

Energy Value Units
SCF Done: -1528.07288663 Eh
Zero-point correction 0.342453 Eh
Thermal correction to Energy 0.368254 Eh
Thermal correction to Enthalpy 0.369199 Eh
Thermal correction to Gibbs Free Energy 0.282503 Eh
Sum of electronic and zero-point Energies -1527.730434 Eh
Sum of electronic and thermal Energies -1527.704632 Eh
Sum of electronic and thermal Enthalpies -1527.703688 Eh
Sum of electronic and thermal Free Energies -1527.790383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 5.1378 -0.0005 5.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5395 -122.5906 -143.7429 0.0084 16.6502 -0.0066

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