GENERAL INFO

Title: 000122357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91999
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: -1024.74492526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7586 -0.8998 -1.9454 3.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7365 -77.8222 -85.1833 2.3687 11.6485 -4.5247

JOB |

Energies

Energy Value Units
SCF Done: -1024.74493693 Eh
Zero-point correction 0.145709 Eh
Thermal correction to Energy 0.160150 Eh
Thermal correction to Enthalpy 0.161094 Eh
Thermal correction to Gibbs Free Energy 0.103660 Eh
Sum of electronic and zero-point Energies -1024.599228 Eh
Sum of electronic and thermal Energies -1024.584787 Eh
Sum of electronic and thermal Enthalpies -1024.583843 Eh
Sum of electronic and thermal Free Energies -1024.641277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7779 -1.0961 -1.8124 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6171 -77.6318 -85.8753 2.4307 10.9562 -4.0557

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