GENERAL INFO

Title: 000070843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1109.67517481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7406 2.6058 0.6677 2.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2231 -95.6815 -111.3590 7.6773 -8.2613 -3.5946

JOB |

Energies

Energy Value Units
SCF Done: -1109.67508527 Eh
Zero-point correction 0.289584 Eh
Thermal correction to Energy 0.310304 Eh
Thermal correction to Enthalpy 0.311248 Eh
Thermal correction to Gibbs Free Energy 0.235501 Eh
Sum of electronic and zero-point Energies -1109.385501 Eh
Sum of electronic and thermal Energies -1109.364781 Eh
Sum of electronic and thermal Enthalpies -1109.363837 Eh
Sum of electronic and thermal Free Energies -1109.439585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9520 2.5067 -0.7703 2.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1252 -97.3490 -111.6533 -8.9688 -7.8397 2.2459

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