GENERAL INFO

Title: 000015391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 O 4 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: -761.287972833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0958 -0.0080 -0.1351 1.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6790 -65.8216 -48.6365 2.3500 0.5261 -0.5340

JOB |

Energies

Energy Value Units
SCF Done: -761.287980579 Eh
Zero-point correction 0.127390 Eh
Thermal correction to Energy 0.138610 Eh
Thermal correction to Enthalpy 0.139554 Eh
Thermal correction to Gibbs Free Energy 0.089799 Eh
Sum of electronic and zero-point Energies -761.160590 Eh
Sum of electronic and thermal Energies -761.149370 Eh
Sum of electronic and thermal Enthalpies -761.148426 Eh
Sum of electronic and thermal Free Energies -761.198182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0797 -0.0684 0.2172 1.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1021 -65.7616 -48.8491 -1.3843 -0.6434 -2.1080

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