GENERAL INFO

Title: 000000068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 9 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: -1556.06124209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9169 3.7259 -2.3577 4.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9320 -120.3936 -116.3366 -2.2298 -3.3985 -8.4684

JOB |

Energies

Energy Value Units
SCF Done: -1556.06124669 Eh
Zero-point correction 0.194330 Eh
Thermal correction to Energy 0.213079 Eh
Thermal correction to Enthalpy 0.214024 Eh
Thermal correction to Gibbs Free Energy 0.149294 Eh
Sum of electronic and zero-point Energies -1555.866916 Eh
Sum of electronic and thermal Energies -1555.848167 Eh
Sum of electronic and thermal Enthalpies -1555.847223 Eh
Sum of electronic and thermal Free Energies -1555.911952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5291 -3.5563 -2.7132 4.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7527 -121.8015 -115.2167 -2.1066 2.6894 8.2394

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