GENERAL INFO

Title: 000000754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -911.567316654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6349 2.6238 -0.4235 8.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6631 -62.0640 -73.4872 11.3814 12.2179 0.1922

JOB |

Energies

Energy Value Units
SCF Done: -911.567304851 Eh
Zero-point correction 0.137358 Eh
Thermal correction to Energy 0.149560 Eh
Thermal correction to Enthalpy 0.150504 Eh
Thermal correction to Gibbs Free Energy 0.098608 Eh
Sum of electronic and zero-point Energies -911.429947 Eh
Sum of electronic and thermal Energies -911.417745 Eh
Sum of electronic and thermal Enthalpies -911.416801 Eh
Sum of electronic and thermal Free Energies -911.468697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4991 -2.9360 0.7041 8.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9103 -65.9983 -68.9349 2.7005 -17.1086 -3.9869

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