GENERAL INFO

Title: 000065118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 O 6 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: -1177.97571262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4229 5.6033 -0.8581 5.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4665 -115.5617 -101.4419 -22.0849 4.5932 7.5709

JOB |

Energies

Energy Value Units
SCF Done: -1177.97572607 Eh
Zero-point correction 0.176281 Eh
Thermal correction to Energy 0.193059 Eh
Thermal correction to Enthalpy 0.194003 Eh
Thermal correction to Gibbs Free Energy 0.130441 Eh
Sum of electronic and zero-point Energies -1177.799446 Eh
Sum of electronic and thermal Energies -1177.782667 Eh
Sum of electronic and thermal Enthalpies -1177.781723 Eh
Sum of electronic and thermal Free Energies -1177.845285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2510 -5.7051 0.2146 5.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2210 -117.3967 -99.7863 23.8866 -2.7490 4.8209

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