GENERAL INFO

Title: 000192838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 O 7 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: -1025.94727695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8423 -0.1360 -1.4282 2.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4648 -68.7015 -78.9162 -12.7740 11.9893 -0.6646

JOB |

Energies

Energy Value Units
SCF Done: -1025.94726922 Eh
Zero-point correction 0.169165 Eh
Thermal correction to Energy 0.184146 Eh
Thermal correction to Enthalpy 0.185090 Eh
Thermal correction to Gibbs Free Energy 0.126709 Eh
Sum of electronic and zero-point Energies -1025.778104 Eh
Sum of electronic and thermal Energies -1025.763123 Eh
Sum of electronic and thermal Enthalpies -1025.762179 Eh
Sum of electronic and thermal Free Energies -1025.820560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7700 0.7754 1.3116 2.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2728 -73.9003 -79.3964 14.2090 -14.6002 1.0388

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