GENERAL INFO

Title: 000107112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 O 4 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: -1036.04432293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5717 -0.4631 -0.5498 0.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1119 -96.4657 -94.3903 -5.4475 -1.7091 -0.1979

JOB |

Energies

Energy Value Units
SCF Done: -1036.04432889 Eh
Zero-point correction 0.323147 Eh
Thermal correction to Energy 0.343957 Eh
Thermal correction to Enthalpy 0.344901 Eh
Thermal correction to Gibbs Free Energy 0.271098 Eh
Sum of electronic and zero-point Energies -1035.721182 Eh
Sum of electronic and thermal Energies -1035.700372 Eh
Sum of electronic and thermal Enthalpies -1035.699428 Eh
Sum of electronic and thermal Free Energies -1035.773230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5705 0.4772 0.5390 0.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0205 -96.2590 -94.3794 5.5380 1.7333 -0.0753

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