GENERAL INFO

Title: 000103976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 O 4 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: -1142.29801823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0147 -1.6781 1.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4358 -76.1946 -83.7912 -10.7055 -0.0077 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -1142.29802100 Eh
Zero-point correction 0.165299 Eh
Thermal correction to Energy 0.180617 Eh
Thermal correction to Enthalpy 0.181561 Eh
Thermal correction to Gibbs Free Energy 0.121258 Eh
Sum of electronic and zero-point Energies -1142.132722 Eh
Sum of electronic and thermal Energies -1142.117404 Eh
Sum of electronic and thermal Enthalpies -1142.116460 Eh
Sum of electronic and thermal Free Energies -1142.176763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.0026 1.6782 1.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9339 -76.6964 -84.1688 10.4621 -0.0119 0.0047

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