GENERAL INFO

Title: 000070025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 O 2 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: -961.876292103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3523 2.9734 -1.3164 3.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2041 -103.3016 -106.0620 1.6540 -1.0291 7.0686

JOB |

Energies

Energy Value Units
SCF Done: -961.876294876 Eh
Zero-point correction 0.333449 Eh
Thermal correction to Energy 0.349987 Eh
Thermal correction to Enthalpy 0.350931 Eh
Thermal correction to Gibbs Free Energy 0.289447 Eh
Sum of electronic and zero-point Energies -961.542845 Eh
Sum of electronic and thermal Energies -961.526308 Eh
Sum of electronic and thermal Enthalpies -961.525364 Eh
Sum of electronic and thermal Free Energies -961.586848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3685 2.9476 1.3688 3.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2358 -102.7023 -106.3220 -1.7285 -1.1014 -6.9465

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