GENERAL INFO

Title: 000183667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 O 3 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: -1461.60024166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2719 -0.3279 -2.0073 2.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4014 -148.7218 -171.1629 0.5912 1.8667 -5.3722

JOB |

Energies

Energy Value Units
SCF Done: -1461.60014216 Eh
Zero-point correction 0.503553 Eh
Thermal correction to Energy 0.532406 Eh
Thermal correction to Enthalpy 0.533350 Eh
Thermal correction to Gibbs Free Energy 0.444242 Eh
Sum of electronic and zero-point Energies -1461.096590 Eh
Sum of electronic and thermal Energies -1461.067736 Eh
Sum of electronic and thermal Enthalpies -1461.066792 Eh
Sum of electronic and thermal Free Energies -1461.155900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 0.5003 -1.9880 2.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1796 -156.3040 -170.2972 9.8851 2.2804 6.0011

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