GENERAL INFO

Title: 000091387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 2 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: -689.467344101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8139 0.1636 3.1246 3.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4827 -56.2026 -65.6110 -1.0905 11.4784 3.6538

JOB |

Energies

Energy Value Units
SCF Done: -689.467338754 Eh
Zero-point correction 0.174151 Eh
Thermal correction to Energy 0.185661 Eh
Thermal correction to Enthalpy 0.186605 Eh
Thermal correction to Gibbs Free Energy 0.135615 Eh
Sum of electronic and zero-point Energies -689.293188 Eh
Sum of electronic and thermal Energies -689.281678 Eh
Sum of electronic and thermal Enthalpies -689.280733 Eh
Sum of electronic and thermal Free Energies -689.331724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8209 2.9295 1.0941 3.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8000 -64.4873 -56.2877 -11.2521 -2.1127 -1.4640

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