GENERAL INFO

Title: 000003619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 O 10 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: -1867.47919448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0586 -3.6317 4.6418 5.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0887 -190.8971 -190.1222 -6.2820 1.7182 -12.1325

JOB |

Energies

Energy Value Units
SCF Done: -1867.47907442 Eh
Zero-point correction 0.404110 Eh
Thermal correction to Energy 0.436962 Eh
Thermal correction to Enthalpy 0.437906 Eh
Thermal correction to Gibbs Free Energy 0.332158 Eh
Sum of electronic and zero-point Energies -1867.074965 Eh
Sum of electronic and thermal Energies -1867.042112 Eh
Sum of electronic and thermal Enthalpies -1867.041168 Eh
Sum of electronic and thermal Free Energies -1867.146916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5161 -3.0059 -5.0421 5.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5030 -194.5974 -186.7860 2.7662 -0.0069 11.3715

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