GENERAL INFO

Title: 000189134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117284
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: -1178.38758557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4391 -0.8431 2.6463 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5453 -92.0086 -89.6154 3.2081 9.2819 4.7443

JOB |

Energies

Energy Value Units
SCF Done: -1178.38755763 Eh
Zero-point correction 0.207552 Eh
Thermal correction to Energy 0.224923 Eh
Thermal correction to Enthalpy 0.225867 Eh
Thermal correction to Gibbs Free Energy 0.162777 Eh
Sum of electronic and zero-point Energies -1178.180006 Eh
Sum of electronic and thermal Energies -1178.162635 Eh
Sum of electronic and thermal Enthalpies -1178.161691 Eh
Sum of electronic and thermal Free Energies -1178.224781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2227 -2.7158 -0.6920 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6220 -93.4884 -94.9041 -13.0188 9.6762 -0.3964

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