GENERAL INFO

Title: 000078464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1378.25238273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 0.1201 0.6448 0.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5210 -128.2735 -148.1356 -0.2089 0.0685 -4.2336

JOB |

Energies

Energy Value Units
SCF Done: -1378.25235614 Eh
Zero-point correction 0.362188 Eh
Thermal correction to Energy 0.386585 Eh
Thermal correction to Enthalpy 0.387529 Eh
Thermal correction to Gibbs Free Energy 0.306318 Eh
Sum of electronic and zero-point Energies -1377.890168 Eh
Sum of electronic and thermal Energies -1377.865771 Eh
Sum of electronic and thermal Enthalpies -1377.864827 Eh
Sum of electronic and thermal Free Energies -1377.946038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.0238 0.6554 0.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2547 -127.6769 -149.2988 0.0764 -0.0589 0.0571

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