GENERAL INFO

Title: 000171742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 O 5 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: -1067.13928206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9043 2.0523 -1.4956 2.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8764 -94.7197 -94.5534 16.2447 -7.5040 2.9648

JOB |

Energies

Energy Value Units
SCF Done: -1067.13928078 Eh
Zero-point correction 0.211228 Eh
Thermal correction to Energy 0.228368 Eh
Thermal correction to Enthalpy 0.229312 Eh
Thermal correction to Gibbs Free Energy 0.163456 Eh
Sum of electronic and zero-point Energies -1066.928053 Eh
Sum of electronic and thermal Energies -1066.910913 Eh
Sum of electronic and thermal Enthalpies -1066.909969 Eh
Sum of electronic and thermal Free Energies -1066.975825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8945 -2.0599 1.4912 2.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8928 -94.7820 -94.6393 -15.2338 6.4268 3.2017

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