GENERAL INFO

Title: 000006534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 3 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: -803.883080028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8363 -2.2298 3.7377 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0238 -66.9414 -74.2006 3.2606 2.5166 7.8962

JOB |

Energies

Energy Value Units
SCF Done: -803.883080679 Eh
Zero-point correction 0.207880 Eh
Thermal correction to Energy 0.221559 Eh
Thermal correction to Enthalpy 0.222503 Eh
Thermal correction to Gibbs Free Energy 0.166143 Eh
Sum of electronic and zero-point Energies -803.675201 Eh
Sum of electronic and thermal Energies -803.661522 Eh
Sum of electronic and thermal Enthalpies -803.660578 Eh
Sum of electronic and thermal Free Energies -803.716937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2422 1.6201 -4.1181 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5780 -65.3235 -77.5974 -2.5692 -4.0928 4.7424

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