GENERAL INFO

Title: 000184504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 O 7 P 2
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: -1367.74058313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8505 -0.5244 2.0790 2.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0658 -92.6083 -89.2207 3.2543 8.3576 -8.3884

JOB |

Energies

Energy Value Units
SCF Done: -1367.74055108 Eh
Zero-point correction 0.177990 Eh
Thermal correction to Energy 0.194908 Eh
Thermal correction to Enthalpy 0.195852 Eh
Thermal correction to Gibbs Free Energy 0.134748 Eh
Sum of electronic and zero-point Energies -1367.562561 Eh
Sum of electronic and thermal Energies -1367.545643 Eh
Sum of electronic and thermal Enthalpies -1367.544699 Eh
Sum of electronic and thermal Free Energies -1367.605803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9240 0.8020 1.9174 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1803 -89.2500 -92.0832 0.7529 -9.5254 8.3063

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