GENERAL INFO

Title: 000126337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 9 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: -2057.94139382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 6.1171 -0.9769 6.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6292 -170.3463 -186.7957 5.4356 9.8648 -12.6644

JOB |

Energies

Energy Value Units
SCF Done: -2057.94139100 Eh
Zero-point correction 0.399882 Eh
Thermal correction to Energy 0.431824 Eh
Thermal correction to Enthalpy 0.432768 Eh
Thermal correction to Gibbs Free Energy 0.334724 Eh
Sum of electronic and zero-point Energies -2057.541509 Eh
Sum of electronic and thermal Energies -2057.509567 Eh
Sum of electronic and thermal Enthalpies -2057.508623 Eh
Sum of electronic and thermal Free Energies -2057.606667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8717 6.1237 -1.0620 6.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9278 -163.5265 -192.2353 -1.6307 11.4638 4.5913

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