GENERAL INFO

Title: 000036704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 5 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: -952.986450330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2668 -1.0345 -3.0383 3.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4427 -77.5674 -87.1910 -4.5174 -1.9003 -5.2007

JOB |

Energies

Energy Value Units
SCF Done: -952.986432560 Eh
Zero-point correction 0.194089 Eh
Thermal correction to Energy 0.209859 Eh
Thermal correction to Enthalpy 0.210803 Eh
Thermal correction to Gibbs Free Energy 0.148311 Eh
Sum of electronic and zero-point Energies -952.792343 Eh
Sum of electronic and thermal Energies -952.776574 Eh
Sum of electronic and thermal Enthalpies -952.775629 Eh
Sum of electronic and thermal Free Energies -952.838121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0833 0.9072 -3.1480 3.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8281 -76.7565 -88.6054 -4.9757 3.2119 4.2220

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