GENERAL INFO

Title: 000000529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -871.137842488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3303 3.9618 0.0742 6.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0742 -57.5494 -61.9591 8.5225 2.8240 0.2017

JOB |

Energies

Energy Value Units
SCF Done: -871.137852699 Eh
Zero-point correction 0.086603 Eh
Thermal correction to Energy 0.096944 Eh
Thermal correction to Enthalpy 0.097888 Eh
Thermal correction to Gibbs Free Energy 0.050413 Eh
Sum of electronic and zero-point Energies -871.051249 Eh
Sum of electronic and thermal Energies -871.040908 Eh
Sum of electronic and thermal Enthalpies -871.039964 Eh
Sum of electronic and thermal Free Energies -871.087440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8076 -0.9539 3.0787 6.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2838 -62.2578 -56.7728 -2.7572 7.5493 -0.7016

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