GENERAL INFO

Title: 000025256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 O 7 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: -1454.08794037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1335 -2.4084 5.3988 5.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3281 -127.6977 -163.3475 1.7748 2.6791 4.0245

JOB |

Energies

Energy Value Units
SCF Done: -1454.08779564 Eh
Zero-point correction 0.415269 Eh
Thermal correction to Energy 0.439626 Eh
Thermal correction to Enthalpy 0.440570 Eh
Thermal correction to Gibbs Free Energy 0.357056 Eh
Sum of electronic and zero-point Energies -1453.672527 Eh
Sum of electronic and thermal Energies -1453.648170 Eh
Sum of electronic and thermal Enthalpies -1453.647226 Eh
Sum of electronic and thermal Free Energies -1453.730739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5792 2.7563 -5.1990 5.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7311 -127.6721 -161.4744 -3.1608 -0.9241 6.1160

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