GENERAL INFO

Title: 000121947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 O 8 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: -1215.27650747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6954 2.2016 -0.4383 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4175 -97.9916 -104.6815 2.9577 6.5163 -10.7813

JOB |

Energies

Energy Value Units
SCF Done: -1215.27658711 Eh
Zero-point correction 0.189955 Eh
Thermal correction to Energy 0.207473 Eh
Thermal correction to Enthalpy 0.208417 Eh
Thermal correction to Gibbs Free Energy 0.144313 Eh
Sum of electronic and zero-point Energies -1215.086632 Eh
Sum of electronic and thermal Energies -1215.069114 Eh
Sum of electronic and thermal Enthalpies -1215.068170 Eh
Sum of electronic and thermal Free Energies -1215.132274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6412 2.3076 -0.0521 3.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5817 -95.4304 -107.7397 2.0934 5.5437 -9.8862

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