GENERAL INFO

Title: 000003072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2161
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: -803.868887919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7417 4.1219 -1.8676 4.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9422 -78.6007 -69.6132 2.3154 3.8689 5.5351

JOB |

Energies

Energy Value Units
SCF Done: -803.868848715 Eh
Zero-point correction 0.205528 Eh
Thermal correction to Energy 0.219550 Eh
Thermal correction to Enthalpy 0.220494 Eh
Thermal correction to Gibbs Free Energy 0.163239 Eh
Sum of electronic and zero-point Energies -803.663321 Eh
Sum of electronic and thermal Energies -803.649299 Eh
Sum of electronic and thermal Enthalpies -803.648354 Eh
Sum of electronic and thermal Free Energies -803.705610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2053 3.9998 1.8916 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8660 -76.1740 -71.4467 -2.7169 2.9476 -6.8186

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