GENERAL INFO

Title: 000031199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -1293.75434420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6864 3.9879 -1.2733 4.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8943 -97.2836 -110.3117 11.9652 -8.6805 1.3686

JOB |

Energies

Energy Value Units
SCF Done: -1293.75434947 Eh
Zero-point correction 0.243061 Eh
Thermal correction to Energy 0.265883 Eh
Thermal correction to Enthalpy 0.266827 Eh
Thermal correction to Gibbs Free Energy 0.187505 Eh
Sum of electronic and zero-point Energies -1293.511288 Eh
Sum of electronic and thermal Energies -1293.488467 Eh
Sum of electronic and thermal Enthalpies -1293.487522 Eh
Sum of electronic and thermal Free Energies -1293.566844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2400 3.9007 -1.1138 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1285 -109.6118 -107.4436 11.3256 -7.5173 3.1778

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