GENERAL INFO

Title: 000000719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -1253.55619457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7684 2.2020 2.2814 4.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8784 -107.9498 -96.8160 14.5101 4.5975 -7.7489

JOB |

Energies

Energy Value Units
SCF Done: -1253.55627027 Eh
Zero-point correction 0.212898 Eh
Thermal correction to Energy 0.230586 Eh
Thermal correction to Enthalpy 0.231531 Eh
Thermal correction to Gibbs Free Energy 0.167490 Eh
Sum of electronic and zero-point Energies -1253.343372 Eh
Sum of electronic and thermal Energies -1253.325684 Eh
Sum of electronic and thermal Enthalpies -1253.324740 Eh
Sum of electronic and thermal Free Energies -1253.388780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8130 -2.5906 1.7592 4.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0205 -111.0390 -94.2299 14.2410 -0.7207 4.8251

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