GENERAL INFO

Title: 000193055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 8 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: -1982.82782055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0864 -1.3317 -0.4080 1.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8582 -173.4963 -180.9082 12.5611 -35.1765 4.5212

JOB |

Energies

Energy Value Units
SCF Done: -1982.82791570 Eh
Zero-point correction 0.394338 Eh
Thermal correction to Energy 0.426333 Eh
Thermal correction to Enthalpy 0.427277 Eh
Thermal correction to Gibbs Free Energy 0.326167 Eh
Sum of electronic and zero-point Energies -1982.433577 Eh
Sum of electronic and thermal Energies -1982.401582 Eh
Sum of electronic and thermal Enthalpies -1982.400638 Eh
Sum of electronic and thermal Free Energies -1982.501749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0762 -1.3763 -0.2181 1.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6209 -172.6463 -179.4242 7.1352 -35.3346 2.5733

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