GENERAL INFO

Title: 000290139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13O3P
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: -840.753965282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7621 -2.4312 0.6782 4.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9413 -69.0657 -68.8732 -4.3887 -0.3181 -0.4205

JOB |

Energies

Energy Value Units
SCF Done: -840.753929859 Eh
Zero-point correction 0.192462 Eh
Thermal correction to Energy 0.205640 Eh
Thermal correction to Enthalpy 0.206584 Eh
Thermal correction to Gibbs Free Energy 0.150664 Eh
Sum of electronic and zero-point Energies -840.561468 Eh
Sum of electronic and thermal Energies -840.548290 Eh
Sum of electronic and thermal Enthalpies -840.547346 Eh
Sum of electronic and thermal Free Energies -840.603266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7438 2.4708 0.6356 4.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4473 -69.3289 -68.9568 -4.5517 1.3266 0.5606

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