GENERAL INFO

Title: 000002115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 O 4 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: -1027.68279414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6064 0.0362 -0.0643 0.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0266 -89.9357 -91.2076 5.1693 0.3853 2.8452

JOB |

Energies

Energy Value Units
SCF Done: -1027.68284061 Eh
Zero-point correction 0.170003 Eh
Thermal correction to Energy 0.184138 Eh
Thermal correction to Enthalpy 0.185082 Eh
Thermal correction to Gibbs Free Energy 0.127675 Eh
Sum of electronic and zero-point Energies -1027.512838 Eh
Sum of electronic and thermal Energies -1027.498702 Eh
Sum of electronic and thermal Enthalpies -1027.497758 Eh
Sum of electronic and thermal Free Energies -1027.555166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5991 -0.0904 0.0697 0.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8483 -91.5292 -90.2648 -4.3278 -1.5399 2.9033

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