GENERAL INFO

Title: 000074975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 10 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: -2204.46111268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3928 0.7269 5.3095 5.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7643 -180.5060 -209.9967 2.0106 0.5751 -14.2924

JOB |

Energies

Energy Value Units
SCF Done: -2204.46112675 Eh
Zero-point correction 0.326463 Eh
Thermal correction to Energy 0.357913 Eh
Thermal correction to Enthalpy 0.358858 Eh
Thermal correction to Gibbs Free Energy 0.258391 Eh
Sum of electronic and zero-point Energies -2204.134664 Eh
Sum of electronic and thermal Energies -2204.103213 Eh
Sum of electronic and thermal Enthalpies -2204.102269 Eh
Sum of electronic and thermal Free Energies -2204.202735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3471 -0.8168 -5.2995 5.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6424 -181.2982 -209.5818 -1.9527 0.1142 -15.5690

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