GENERAL INFO

Title: 000064599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 O 7 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: -1565.82854957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7173 -2.2958 0.2456 3.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4868 -158.4101 -147.6024 0.9318 5.4982 5.4228

JOB |

Energies

Energy Value Units
SCF Done: -1565.82822760 Eh
Zero-point correction 0.386269 Eh
Thermal correction to Energy 0.410899 Eh
Thermal correction to Enthalpy 0.411843 Eh
Thermal correction to Gibbs Free Energy 0.330233 Eh
Sum of electronic and zero-point Energies -1565.441958 Eh
Sum of electronic and thermal Energies -1565.417329 Eh
Sum of electronic and thermal Enthalpies -1565.416385 Eh
Sum of electronic and thermal Free Energies -1565.497995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0029 -1.8914 -0.3389 3.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4996 -158.9194 -146.7324 -1.4887 4.4308 -5.7216

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