GENERAL INFO

Title: 000079837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51255
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: -1571.19447062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 3.6219 -0.7853 3.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7050 -189.7627 -169.0740 6.6379 0.4842 4.9473

JOB |

Energies

Energy Value Units
SCF Done: -1571.19440230 Eh
Zero-point correction 0.452427 Eh
Thermal correction to Energy 0.481008 Eh
Thermal correction to Enthalpy 0.481953 Eh
Thermal correction to Gibbs Free Energy 0.385034 Eh
Sum of electronic and zero-point Energies -1570.741975 Eh
Sum of electronic and thermal Energies -1570.713394 Eh
Sum of electronic and thermal Enthalpies -1570.712450 Eh
Sum of electronic and thermal Free Energies -1570.809369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9881 3.6729 0.4287 3.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6300 -189.0902 -168.5219 -6.7422 0.9771 -2.5206

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