GENERAL INFO

Title: 000172313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107838
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: -1820.76701147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4510 -5.4644 -2.7699 7.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2008 -122.0763 -133.0265 -8.1555 -8.6029 -10.6039

JOB |

Energies

Energy Value Units
SCF Done: -1820.76705994 Eh
Zero-point correction 0.234353 Eh
Thermal correction to Energy 0.257112 Eh
Thermal correction to Enthalpy 0.258056 Eh
Thermal correction to Gibbs Free Energy 0.182585 Eh
Sum of electronic and zero-point Energies -1820.532707 Eh
Sum of electronic and thermal Energies -1820.509948 Eh
Sum of electronic and thermal Enthalpies -1820.509004 Eh
Sum of electronic and thermal Free Energies -1820.584475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3576 5.3554 -3.1088 7.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3810 -118.5629 -135.1358 -9.5635 6.5450 8.7300

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