GENERAL INFO

Title: 000238895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17O6P
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: -1258.80775111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9800 1.6324 2.7265 3.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8344 -114.3640 -124.0556 -2.5521 -11.4892 -2.5758

JOB |

Energies

Energy Value Units
SCF Done: -1258.80764396 Eh
Zero-point correction 0.277224 Eh
Thermal correction to Energy 0.297728 Eh
Thermal correction to Enthalpy 0.298672 Eh
Thermal correction to Gibbs Free Energy 0.225511 Eh
Sum of electronic and zero-point Energies -1258.530420 Eh
Sum of electronic and thermal Energies -1258.509916 Eh
Sum of electronic and thermal Enthalpies -1258.508972 Eh
Sum of electronic and thermal Free Energies -1258.582133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1739 0.0466 3.1117 3.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8555 -114.8986 -123.3739 2.1409 -11.2798 3.4009

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