GENERAL INFO

Title: 000169598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 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: -1605.66357528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2748 0.0196 0.3367 0.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0265 -161.5106 -171.3744 0.8182 1.9401 -1.0088

JOB |

Energies

Energy Value Units
SCF Done: -1605.66357070 Eh
Zero-point correction 0.390133 Eh
Thermal correction to Energy 0.416962 Eh
Thermal correction to Enthalpy 0.417907 Eh
Thermal correction to Gibbs Free Energy 0.323845 Eh
Sum of electronic and zero-point Energies -1605.273438 Eh
Sum of electronic and thermal Energies -1605.246608 Eh
Sum of electronic and thermal Enthalpies -1605.245664 Eh
Sum of electronic and thermal Free Energies -1605.339726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2784 -0.0138 -0.3342 0.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9151 -161.5025 -171.4420 -0.8097 -1.9000 -0.9262

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