GENERAL INFO

Title: 000191384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 12 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: -1820.78179624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3723 3.9266 -2.6778 9.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7881 -148.5503 -145.4188 -5.5583 -17.2399 -5.6624

JOB |

Energies

Energy Value Units
SCF Done: -1820.78178575 Eh
Zero-point correction 0.235326 Eh
Thermal correction to Energy 0.257183 Eh
Thermal correction to Enthalpy 0.258128 Eh
Thermal correction to Gibbs Free Energy 0.186540 Eh
Sum of electronic and zero-point Energies -1820.546460 Eh
Sum of electronic and thermal Energies -1820.524602 Eh
Sum of electronic and thermal Enthalpies -1820.523658 Eh
Sum of electronic and thermal Free Energies -1820.595245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1264 -0.3959 -3.0415 9.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6000 -143.5980 -144.5300 -19.1278 -1.0852 9.3511

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