GENERAL INFO

Title: 000116439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1223.92829105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2338 1.5902 -3.6543 4.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8192 -111.1196 -131.7965 8.1551 -4.5181 4.6131

JOB |

Energies

Energy Value Units
SCF Done: -1223.92819578 Eh
Zero-point correction 0.310982 Eh
Thermal correction to Energy 0.331992 Eh
Thermal correction to Enthalpy 0.332936 Eh
Thermal correction to Gibbs Free Energy 0.258489 Eh
Sum of electronic and zero-point Energies -1223.617214 Eh
Sum of electronic and thermal Energies -1223.596204 Eh
Sum of electronic and thermal Enthalpies -1223.595259 Eh
Sum of electronic and thermal Free Energies -1223.669707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2076 -1.1129 3.8359 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0646 -112.4652 -132.1751 -7.4180 4.9725 1.3450

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