GENERAL INFO

Title: 000001020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 7 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: -1561.55465574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 -1.9053 -0.2663 1.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5532 -121.3158 -138.4743 3.9847 -1.3511 2.0302

JOB |

Energies

Energy Value Units
SCF Done: -1561.55446200 Eh
Zero-point correction 0.269483 Eh
Thermal correction to Energy 0.293206 Eh
Thermal correction to Enthalpy 0.294150 Eh
Thermal correction to Gibbs Free Energy 0.213568 Eh
Sum of electronic and zero-point Energies -1561.284979 Eh
Sum of electronic and thermal Energies -1561.261256 Eh
Sum of electronic and thermal Enthalpies -1561.260312 Eh
Sum of electronic and thermal Free Energies -1561.340894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6431 -1.4027 -1.2505 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9972 -127.3338 -131.1118 -4.5773 -1.9047 9.3430

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