GENERAL INFO

Title: 000247169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21O4P
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: -1072.88602096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7340 -1.1481 -2.9010 3.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8631 -97.4421 -112.3010 0.6707 7.1444 -7.3452

JOB |

Energies

Energy Value Units
SCF Done: -1072.88596440 Eh
Zero-point correction 0.311233 Eh
Thermal correction to Energy 0.329750 Eh
Thermal correction to Enthalpy 0.330694 Eh
Thermal correction to Gibbs Free Energy 0.261484 Eh
Sum of electronic and zero-point Energies -1072.574731 Eh
Sum of electronic and thermal Energies -1072.556215 Eh
Sum of electronic and thermal Enthalpies -1072.555271 Eh
Sum of electronic and thermal Free Energies -1072.624481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0790 -0.1217 -3.0162 3.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3713 -94.9858 -113.1655 -2.1804 -7.8817 -0.8237

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