GENERAL INFO

Title: 000125010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 11 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: -1706.36339536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7522 0.2242 -2.0875 2.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5366 -118.7197 -123.4190 -1.7992 22.1171 -2.9089

JOB |

Energies

Energy Value Units
SCF Done: -1706.36343052 Eh
Zero-point correction 0.202147 Eh
Thermal correction to Energy 0.222867 Eh
Thermal correction to Enthalpy 0.223811 Eh
Thermal correction to Gibbs Free Energy 0.153094 Eh
Sum of electronic and zero-point Energies -1706.161284 Eh
Sum of electronic and thermal Energies -1706.140563 Eh
Sum of electronic and thermal Enthalpies -1706.139619 Eh
Sum of electronic and thermal Free Energies -1706.210336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6651 -0.9039 1.9269 2.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9685 -125.8883 -119.5208 13.8565 -18.8005 4.9127

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