GENERAL INFO

Title: 000221575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33O4P
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: -1270.32469502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9955 0.5672 -2.3323 2.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6162 -133.1215 -151.3613 7.0879 -10.1959 -4.6543

JOB |

Energies

Energy Value Units
SCF Done: -1270.32467302 Eh
Zero-point correction 0.467091 Eh
Thermal correction to Energy 0.495645 Eh
Thermal correction to Enthalpy 0.496589 Eh
Thermal correction to Gibbs Free Energy 0.401046 Eh
Sum of electronic and zero-point Energies -1269.857582 Eh
Sum of electronic and thermal Energies -1269.829028 Eh
Sum of electronic and thermal Enthalpies -1269.828084 Eh
Sum of electronic and thermal Free Energies -1269.923627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1580 0.6364 -2.2373 2.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7819 -131.6186 -150.1562 6.9444 -9.4931 -4.9111

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