GENERAL INFO

Title: 000157150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1224.11023896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5462 -2.8748 -3.1983 4.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3369 -114.3261 -131.3055 -4.0258 -5.9634 -5.0030

JOB |

Energies

Energy Value Units
SCF Done: -1224.11025432 Eh
Zero-point correction 0.322028 Eh
Thermal correction to Energy 0.345257 Eh
Thermal correction to Enthalpy 0.346201 Eh
Thermal correction to Gibbs Free Energy 0.266520 Eh
Sum of electronic and zero-point Energies -1223.788226 Eh
Sum of electronic and thermal Energies -1223.764997 Eh
Sum of electronic and thermal Enthalpies -1223.764053 Eh
Sum of electronic and thermal Free Energies -1223.843735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6582 2.7646 3.2738 4.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3874 -113.2694 -132.2893 4.1138 5.1971 -4.3714

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