GENERAL INFO

Title: 000074689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -797.159883040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 2.6712 0.4384 2.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9778 -59.1971 -47.7217 10.2261 -7.9662 3.2901

JOB |

Energies

Energy Value Units
SCF Done: -797.159895901 Eh
Zero-point correction 0.104551 Eh
Thermal correction to Energy 0.115366 Eh
Thermal correction to Enthalpy 0.116310 Eh
Thermal correction to Gibbs Free Energy 0.067529 Eh
Sum of electronic and zero-point Energies -797.055345 Eh
Sum of electronic and thermal Energies -797.044530 Eh
Sum of electronic and thermal Enthalpies -797.043586 Eh
Sum of electronic and thermal Free Energies -797.092367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1744 2.6689 0.4435 2.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7699 -56.2362 -51.1925 -6.4736 -10.9110 -6.0714

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