GENERAL INFO

Title: 000192336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 10 P 2
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: -1668.05658979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6155 -1.9537 -7.3391 7.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4589 -109.0720 -127.7110 22.0622 -6.6711 3.6690

JOB |

Energies

Energy Value Units
SCF Done: -1668.05661264 Eh
Zero-point correction 0.176876 Eh
Thermal correction to Energy 0.199717 Eh
Thermal correction to Enthalpy 0.200662 Eh
Thermal correction to Gibbs Free Energy 0.120560 Eh
Sum of electronic and zero-point Energies -1667.879737 Eh
Sum of electronic and thermal Energies -1667.856895 Eh
Sum of electronic and thermal Enthalpies -1667.855951 Eh
Sum of electronic and thermal Free Energies -1667.936053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9886 4.9348 5.6551 7.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4097 -109.4711 -128.6312 -17.0117 16.4822 -3.6646

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