GENERAL INFO

Title: 000000475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 8 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: -1178.40456354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7854 0.6986 -0.0303 5.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5455 -94.9791 -96.0400 -1.2227 7.5744 5.3824

JOB |

Energies

Energy Value Units
SCF Done: -1178.40460342 Eh
Zero-point correction 0.206776 Eh
Thermal correction to Energy 0.224175 Eh
Thermal correction to Enthalpy 0.225119 Eh
Thermal correction to Gibbs Free Energy 0.160676 Eh
Sum of electronic and zero-point Energies -1178.197828 Eh
Sum of electronic and thermal Energies -1178.180428 Eh
Sum of electronic and thermal Enthalpies -1178.179484 Eh
Sum of electronic and thermal Free Energies -1178.243927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8152 -0.3343 -0.1689 5.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3209 -93.4473 -96.7328 -0.1661 -7.9283 4.5376

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