GENERAL INFO

Title: 000103894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 3 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: -1145.66453271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.3404 -0.0003 4.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7992 -89.3571 -80.4766 -0.0009 13.4501 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1145.66453788 Eh
Zero-point correction 0.218177 Eh
Thermal correction to Energy 0.234760 Eh
Thermal correction to Enthalpy 0.235704 Eh
Thermal correction to Gibbs Free Energy 0.173845 Eh
Sum of electronic and zero-point Energies -1145.446360 Eh
Sum of electronic and thermal Energies -1145.429778 Eh
Sum of electronic and thermal Enthalpies -1145.428834 Eh
Sum of electronic and thermal Free Energies -1145.490693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.3404 -0.0001 4.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6674 -88.8100 -80.6080 -0.0003 -13.4362 0.0002

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