GENERAL INFO

Title: 000014033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 O 4 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: -956.337947654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0804 -2.6006 0.2874 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3812 -82.9105 -94.6742 9.0314 -12.0013 1.4078

JOB |

Energies

Energy Value Units
SCF Done: -956.337905741 Eh
Zero-point correction 0.244412 Eh
Thermal correction to Energy 0.261560 Eh
Thermal correction to Enthalpy 0.262504 Eh
Thermal correction to Gibbs Free Energy 0.196573 Eh
Sum of electronic and zero-point Energies -956.093493 Eh
Sum of electronic and thermal Energies -956.076346 Eh
Sum of electronic and thermal Enthalpies -956.075402 Eh
Sum of electronic and thermal Free Energies -956.141333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9902 2.6253 0.3791 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3563 -82.3975 -97.0486 8.4851 9.3650 -2.2442

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