GENERAL INFO

Title: 000179798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1258.86604643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8749 -0.9438 1.0168 6.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2293 -105.0349 -114.7498 1.1898 -0.1861 0.4361

JOB |

Energies

Energy Value Units
SCF Done: -1258.86602236 Eh
Zero-point correction 0.275628 Eh
Thermal correction to Energy 0.296691 Eh
Thermal correction to Enthalpy 0.297635 Eh
Thermal correction to Gibbs Free Energy 0.224021 Eh
Sum of electronic and zero-point Energies -1258.590394 Eh
Sum of electronic and thermal Energies -1258.569332 Eh
Sum of electronic and thermal Enthalpies -1258.568387 Eh
Sum of electronic and thermal Free Energies -1258.642002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9801 -0.7955 0.2012 6.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0469 -105.5799 -114.8086 -0.7142 1.8826 -2.0674

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