GENERAL INFO

Title: 000093435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: -1610.48402520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 0.3414 0.1946 0.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3347 -167.3861 -177.9475 -0.9232 -1.1928 -0.3182

JOB |

Energies

Energy Value Units
SCF Done: -1610.48380792 Eh
Zero-point correction 0.472366 Eh
Thermal correction to Energy 0.503796 Eh
Thermal correction to Enthalpy 0.504740 Eh
Thermal correction to Gibbs Free Energy 0.406405 Eh
Sum of electronic and zero-point Energies -1610.011442 Eh
Sum of electronic and thermal Energies -1609.980012 Eh
Sum of electronic and thermal Enthalpies -1609.979068 Eh
Sum of electronic and thermal Free Energies -1610.077403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 0.2877 0.1798 0.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4151 -168.2925 -177.9582 -0.9538 -0.5509 -1.0879

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