GENERAL INFO

Title: 000177788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104972
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: -1367.73642190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4675 4.0861 -0.3725 4.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4587 -97.5845 -88.0557 12.4397 6.7973 -5.5186

JOB |

Energies

Energy Value Units
SCF Done: -1367.73655974 Eh
Zero-point correction 0.177328 Eh
Thermal correction to Energy 0.194141 Eh
Thermal correction to Enthalpy 0.195085 Eh
Thermal correction to Gibbs Free Energy 0.134084 Eh
Sum of electronic and zero-point Energies -1367.559232 Eh
Sum of electronic and thermal Energies -1367.542419 Eh
Sum of electronic and thermal Enthalpies -1367.541474 Eh
Sum of electronic and thermal Free Energies -1367.602476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3544 4.0982 0.3577 4.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4635 -95.4743 -88.6394 10.8767 8.5392 -4.9770

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