GENERAL INFO

Title: 000153333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 O 9 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: -1754.26490430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8019 2.3452 -1.6827 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1909 -184.2371 -175.3951 18.8090 21.6109 5.1495

JOB |

Energies

Energy Value Units
SCF Done: -1754.26486674 Eh
Zero-point correction 0.394511 Eh
Thermal correction to Energy 0.424441 Eh
Thermal correction to Enthalpy 0.425385 Eh
Thermal correction to Gibbs Free Energy 0.329498 Eh
Sum of electronic and zero-point Energies -1753.870355 Eh
Sum of electronic and thermal Energies -1753.840426 Eh
Sum of electronic and thermal Enthalpies -1753.839482 Eh
Sum of electronic and thermal Free Energies -1753.935369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7911 -2.8920 -0.1656 4.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3945 -186.0845 -174.6920 -3.0563 -28.6636 -3.3995

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