GENERAL INFO

Title: 000246518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149744
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: -1571.21778358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1254 -0.1631 -0.0936 0.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1501 -151.0383 -175.3151 0.4635 2.4827 -1.5401

JOB |

Energies

Energy Value Units
SCF Done: -1571.21775861 Eh
Zero-point correction 0.445625 Eh
Thermal correction to Energy 0.474492 Eh
Thermal correction to Enthalpy 0.475436 Eh
Thermal correction to Gibbs Free Energy 0.378929 Eh
Sum of electronic and zero-point Energies -1570.772133 Eh
Sum of electronic and thermal Energies -1570.743266 Eh
Sum of electronic and thermal Enthalpies -1570.742322 Eh
Sum of electronic and thermal Free Energies -1570.838830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1451 0.1403 0.1027 0.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9531 -151.0049 -175.5284 0.4275 -1.7770 -0.7350

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