GENERAL INFO

Title: 000240276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25O4P
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: -1075.28522602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6987 1.7941 0.8576 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9736 -104.9557 -107.3740 2.6639 -4.4151 -4.5491

JOB |

Energies

Energy Value Units
SCF Done: -1075.28517582 Eh
Zero-point correction 0.350927 Eh
Thermal correction to Energy 0.373209 Eh
Thermal correction to Enthalpy 0.374153 Eh
Thermal correction to Gibbs Free Energy 0.297586 Eh
Sum of electronic and zero-point Energies -1074.934249 Eh
Sum of electronic and thermal Energies -1074.911967 Eh
Sum of electronic and thermal Enthalpies -1074.911023 Eh
Sum of electronic and thermal Free Energies -1074.987590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4621 -0.1366 -1.5130 2.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5753 -102.8174 -110.8849 4.4154 1.0409 3.7115

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