GENERAL INFO

Title: 000000697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2388
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: -1024.74376705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8808 -1.3485 1.4160 2.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1314 -80.1741 -76.0310 -16.5909 2.1563 2.6330

JOB |

Energies

Energy Value Units
SCF Done: -1024.74374260 Eh
Zero-point correction 0.144792 Eh
Thermal correction to Energy 0.159713 Eh
Thermal correction to Enthalpy 0.160657 Eh
Thermal correction to Gibbs Free Energy 0.101048 Eh
Sum of electronic and zero-point Energies -1024.598950 Eh
Sum of electronic and thermal Energies -1024.584030 Eh
Sum of electronic and thermal Enthalpies -1024.583086 Eh
Sum of electronic and thermal Free Energies -1024.642695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9099 -0.9030 1.7189 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9924 -78.7963 -77.8048 -15.2251 6.3483 3.5629

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