GENERAL INFO

Title: 000271731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15O3P
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: -841.963852531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3643 0.6595 0.5353 0.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1229 -79.4779 -74.9229 2.7266 -2.5348 1.7838

JOB |

Energies

Energy Value Units
SCF Done: -841.963786620 Eh
Zero-point correction 0.214381 Eh
Thermal correction to Energy 0.228223 Eh
Thermal correction to Enthalpy 0.229168 Eh
Thermal correction to Gibbs Free Energy 0.173723 Eh
Sum of electronic and zero-point Energies -841.749406 Eh
Sum of electronic and thermal Energies -841.735563 Eh
Sum of electronic and thermal Enthalpies -841.734619 Eh
Sum of electronic and thermal Free Energies -841.790064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1339 0.8773 -0.2557 0.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3409 -73.6884 -79.9929 -3.5791 1.1451 1.2748

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