GENERAL INFO

Title: 000248886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27O4P
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: -1571.22152132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0838 0.0143 -0.3474 0.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7259 -155.7757 -168.2116 1.3759 -2.7578 -1.6230

JOB |

Energies

Energy Value Units
SCF Done: -1571.22153907 Eh
Zero-point correction 0.445743 Eh
Thermal correction to Energy 0.475679 Eh
Thermal correction to Enthalpy 0.476623 Eh
Thermal correction to Gibbs Free Energy 0.380629 Eh
Sum of electronic and zero-point Energies -1570.775796 Eh
Sum of electronic and thermal Energies -1570.745860 Eh
Sum of electronic and thermal Enthalpies -1570.744916 Eh
Sum of electronic and thermal Free Energies -1570.840910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 0.0458 0.3487 0.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8885 -156.4827 -168.3279 0.0129 -2.8316 0.2611

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