GENERAL INFO

Title: 000146355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -1024.74954040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6417 1.5073 1.7806 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6587 -91.7824 -78.0731 -0.6258 -6.2921 -7.4440

JOB |

Energies

Energy Value Units
SCF Done: -1024.74953639 Eh
Zero-point correction 0.144619 Eh
Thermal correction to Energy 0.159701 Eh
Thermal correction to Enthalpy 0.160645 Eh
Thermal correction to Gibbs Free Energy 0.099754 Eh
Sum of electronic and zero-point Energies -1024.604917 Eh
Sum of electronic and thermal Energies -1024.589835 Eh
Sum of electronic and thermal Enthalpies -1024.588891 Eh
Sum of electronic and thermal Free Energies -1024.649783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3405 2.0299 1.6799 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7115 -93.3890 -74.7464 -3.7154 -6.9273 -3.8495

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