GENERAL INFO

Title: 000061973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 O 9 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: -1290.46897306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 -0.3712 2.3775 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8937 -108.9134 -101.3997 5.2264 3.5455 -0.9833

JOB |

Energies

Energy Value Units
SCF Done: -1290.46904100 Eh
Zero-point correction 0.192651 Eh
Thermal correction to Energy 0.212457 Eh
Thermal correction to Enthalpy 0.213401 Eh
Thermal correction to Gibbs Free Energy 0.142626 Eh
Sum of electronic and zero-point Energies -1290.276390 Eh
Sum of electronic and thermal Energies -1290.256584 Eh
Sum of electronic and thermal Enthalpies -1290.255640 Eh
Sum of electronic and thermal Free Energies -1290.326415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9523 -0.1917 2.3758 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2755 -109.1017 -100.9245 5.3112 3.6211 -0.1673

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