GENERAL INFO

Title: 000096287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -1496.61504897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0989 -0.0007 -0.6293 0.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5875 -187.4573 -151.4396 0.1957 -0.9123 -0.6375

JOB |

Energies

Energy Value Units
SCF Done: -1496.61504842 Eh
Zero-point correction 0.489346 Eh
Thermal correction to Energy 0.519477 Eh
Thermal correction to Enthalpy 0.520421 Eh
Thermal correction to Gibbs Free Energy 0.422531 Eh
Sum of electronic and zero-point Energies -1496.125702 Eh
Sum of electronic and thermal Energies -1496.095571 Eh
Sum of electronic and thermal Enthalpies -1496.094627 Eh
Sum of electronic and thermal Free Energies -1496.192518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1046 -0.0108 -0.6281 0.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6202 -187.4121 -151.5289 0.3416 -1.1489 0.4246

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