GENERAL INFO

Title: 000073184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -795.958232225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6562 2.4469 -2.5535 3.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2839 -60.4310 -54.5062 -2.2734 1.9332 4.8010

JOB |

Energies

Energy Value Units
SCF Done: -795.958215577 Eh
Zero-point correction 0.081176 Eh
Thermal correction to Energy 0.091583 Eh
Thermal correction to Enthalpy 0.092528 Eh
Thermal correction to Gibbs Free Energy 0.044717 Eh
Sum of electronic and zero-point Energies -795.877039 Eh
Sum of electronic and thermal Energies -795.866632 Eh
Sum of electronic and thermal Enthalpies -795.865688 Eh
Sum of electronic and thermal Free Energies -795.913499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4805 2.1317 2.8571 3.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2751 -58.3060 -56.4563 -2.7498 2.7968 -6.6908

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