GENERAL INFO

Title: 000046349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 O 6 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: -1419.41757285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9810 -0.9521 0.3990 3.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3640 -162.9331 -138.3439 1.6839 -0.3043 -1.5046

JOB |

Energies

Energy Value Units
SCF Done: -1419.41739773 Eh
Zero-point correction 0.451791 Eh
Thermal correction to Energy 0.480501 Eh
Thermal correction to Enthalpy 0.481445 Eh
Thermal correction to Gibbs Free Energy 0.387174 Eh
Sum of electronic and zero-point Energies -1418.965606 Eh
Sum of electronic and thermal Energies -1418.936896 Eh
Sum of electronic and thermal Enthalpies -1418.935952 Eh
Sum of electronic and thermal Free Energies -1419.030223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9737 0.9361 0.4839 3.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4639 -162.7875 -138.2549 2.3548 0.3952 -0.9328

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