GENERAL INFO

Title: 000225293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33O4P
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: -1308.40473355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8066 2.6911 -0.0158 3.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9899 -144.3322 -154.3706 13.6582 10.1946 -9.6311

JOB |

Energies

Energy Value Units
SCF Done: -1308.40447524 Eh
Zero-point correction 0.474702 Eh
Thermal correction to Energy 0.502340 Eh
Thermal correction to Enthalpy 0.503284 Eh
Thermal correction to Gibbs Free Energy 0.413653 Eh
Sum of electronic and zero-point Energies -1307.929773 Eh
Sum of electronic and thermal Energies -1307.902135 Eh
Sum of electronic and thermal Enthalpies -1307.901191 Eh
Sum of electronic and thermal Free Energies -1307.990822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4436 2.9013 -0.0261 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2275 -147.2890 -154.1703 12.7765 9.2432 -10.6941

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