GENERAL INFO

Title: 000069944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 O 6 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: -1183.91164436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4973 1.3427 2.3938 3.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8652 -100.0646 -122.2826 6.3708 -15.5677 5.3210

JOB |

Energies

Energy Value Units
SCF Done: -1183.91160204 Eh
Zero-point correction 0.286250 Eh
Thermal correction to Energy 0.308163 Eh
Thermal correction to Enthalpy 0.309108 Eh
Thermal correction to Gibbs Free Energy 0.231387 Eh
Sum of electronic and zero-point Energies -1183.625352 Eh
Sum of electronic and thermal Energies -1183.603439 Eh
Sum of electronic and thermal Enthalpies -1183.602494 Eh
Sum of electronic and thermal Free Energies -1183.680215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6125 1.1960 2.3970 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6478 -100.4695 -119.2778 8.0350 -15.3779 6.8240

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