GENERAL INFO

Title: 000073186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -835.221254028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6787 2.6686 0.0007 3.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0688 -65.6955 -55.9661 -11.7088 0.0016 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -835.221260299 Eh
Zero-point correction 0.108591 Eh
Thermal correction to Energy 0.120591 Eh
Thermal correction to Enthalpy 0.121535 Eh
Thermal correction to Gibbs Free Energy 0.068733 Eh
Sum of electronic and zero-point Energies -835.112669 Eh
Sum of electronic and thermal Energies -835.100669 Eh
Sum of electronic and thermal Enthalpies -835.099725 Eh
Sum of electronic and thermal Free Energies -835.152527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6013 -2.7442 0.0002 3.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5661 -66.8007 -55.9661 11.0379 -0.0011 0.0009

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