GENERAL INFO

Title: 000000729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 O 6 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: -910.347114318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7987 1.0475 -5.1127 5.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9287 -68.7039 -65.8779 -2.7886 -0.8688 5.0816

JOB |

Energies

Energy Value Units
SCF Done: -910.347121850 Eh
Zero-point correction 0.112490 Eh
Thermal correction to Energy 0.125107 Eh
Thermal correction to Enthalpy 0.126051 Eh
Thermal correction to Gibbs Free Energy 0.071962 Eh
Sum of electronic and zero-point Energies -910.234632 Eh
Sum of electronic and thermal Energies -910.222015 Eh
Sum of electronic and thermal Enthalpies -910.221071 Eh
Sum of electronic and thermal Free Energies -910.275160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9030 1.4520 4.9741 5.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0904 -69.4634 -65.3216 2.2820 -2.2557 -5.4008

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