GENERAL INFO

Title: 000089321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 O 5 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: -1108.77269239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3089 2.3652 -0.0071 2.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1539 -94.5998 -95.8195 2.8242 -0.3156 -5.2185

JOB |

Energies

Energy Value Units
SCF Done: -1108.77269601 Eh
Zero-point correction 0.281621 Eh
Thermal correction to Energy 0.301956 Eh
Thermal correction to Enthalpy 0.302900 Eh
Thermal correction to Gibbs Free Energy 0.230640 Eh
Sum of electronic and zero-point Energies -1108.491075 Eh
Sum of electronic and thermal Energies -1108.470740 Eh
Sum of electronic and thermal Enthalpies -1108.469796 Eh
Sum of electronic and thermal Free Energies -1108.542056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 2.0586 -0.9085 2.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0966 -95.0801 -98.6648 -6.8112 -0.8415 2.3000

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