GENERAL INFO

Title: 000019736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 O 4 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: -1571.22601791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2280 0.0341 1.1947 1.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3726 -159.0671 -171.9609 -0.6285 0.5629 0.2235

JOB |

Energies

Energy Value Units
SCF Done: -1571.22586717 Eh
Zero-point correction 0.444832 Eh
Thermal correction to Energy 0.475671 Eh
Thermal correction to Enthalpy 0.476615 Eh
Thermal correction to Gibbs Free Energy 0.375350 Eh
Sum of electronic and zero-point Energies -1570.781036 Eh
Sum of electronic and thermal Energies -1570.750196 Eh
Sum of electronic and thermal Enthalpies -1570.749252 Eh
Sum of electronic and thermal Free Energies -1570.850517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 0.0534 1.1973 1.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2104 -159.2073 -171.9541 0.3562 -0.2437 -0.2382

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