GENERAL INFO

Title: 000060241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 O 5 P 1
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: -1069.54755183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2756 -1.9964 -6.3448 7.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4071 -93.0018 -103.4100 -0.3228 -11.2719 -2.7668

JOB |

Energies

Energy Value Units
SCF Done: -1069.54752755 Eh
Zero-point correction 0.254687 Eh
Thermal correction to Energy 0.272923 Eh
Thermal correction to Enthalpy 0.273867 Eh
Thermal correction to Gibbs Free Energy 0.209063 Eh
Sum of electronic and zero-point Energies -1069.292841 Eh
Sum of electronic and thermal Energies -1069.274605 Eh
Sum of electronic and thermal Enthalpies -1069.273660 Eh
Sum of electronic and thermal Free Energies -1069.338465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0815 -1.9335 6.4304 7.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8268 -92.8388 -104.2749 0.1222 -11.4552 2.3085

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