GENERAL INFO

Title: 000151153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 O 7 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: -984.312133897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2168 0.7397 -2.8787 2.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5551 -71.9652 -72.7179 -4.7753 -2.6840 -9.7245

JOB |

Energies

Energy Value Units
SCF Done: -984.312142784 Eh
Zero-point correction 0.094112 Eh
Thermal correction to Energy 0.107290 Eh
Thermal correction to Enthalpy 0.108234 Eh
Thermal correction to Gibbs Free Energy 0.053680 Eh
Sum of electronic and zero-point Energies -984.218031 Eh
Sum of electronic and thermal Energies -984.204853 Eh
Sum of electronic and thermal Enthalpies -984.203909 Eh
Sum of electronic and thermal Free Energies -984.258462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4353 -2.9470 0.0899 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3806 -67.6366 -78.0955 0.0186 4.1398 8.2084

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