GENERAL INFO

Title: 000112945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -1034.61742014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1011 1.1332 -0.7850 1.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4439 -98.3363 -106.7147 -0.5433 -4.6756 1.7789

JOB |

Energies

Energy Value Units
SCF Done: -1034.61733963 Eh
Zero-point correction 0.287581 Eh
Thermal correction to Energy 0.306510 Eh
Thermal correction to Enthalpy 0.307454 Eh
Thermal correction to Gibbs Free Energy 0.238204 Eh
Sum of electronic and zero-point Energies -1034.329758 Eh
Sum of electronic and thermal Energies -1034.310830 Eh
Sum of electronic and thermal Enthalpies -1034.309886 Eh
Sum of electronic and thermal Free Energies -1034.379136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1749 1.1566 -0.7365 1.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7167 -98.4443 -107.7467 1.0803 -3.2026 1.2530

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