GENERAL INFO

Title: 000271732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13O3P
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: -802.708287741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0545 0.0911 0.8693 0.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9914 -70.0051 -70.9138 -0.3962 -4.2827 2.5445

JOB |

Energies

Energy Value Units
SCF Done: -802.708329323 Eh
Zero-point correction 0.187105 Eh
Thermal correction to Energy 0.199670 Eh
Thermal correction to Enthalpy 0.200614 Eh
Thermal correction to Gibbs Free Energy 0.146772 Eh
Sum of electronic and zero-point Energies -802.521224 Eh
Sum of electronic and thermal Energies -802.508659 Eh
Sum of electronic and thermal Enthalpies -802.507715 Eh
Sum of electronic and thermal Free Energies -802.561557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0674 -0.0309 0.8728 0.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9833 -70.6643 -70.2298 -1.2050 -3.8565 2.8662

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