GENERAL INFO

Title: 000195369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1064.99714220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2951 0.3555 -2.4093 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6806 -91.5072 -87.2982 -13.0739 -8.1485 -1.5831

JOB |

Energies

Energy Value Units
SCF Done: -1064.99710014 Eh
Zero-point correction 0.182728 Eh
Thermal correction to Energy 0.198157 Eh
Thermal correction to Enthalpy 0.199101 Eh
Thermal correction to Gibbs Free Energy 0.138388 Eh
Sum of electronic and zero-point Energies -1064.814372 Eh
Sum of electronic and thermal Energies -1064.798943 Eh
Sum of electronic and thermal Enthalpies -1064.797999 Eh
Sum of electronic and thermal Free Energies -1064.858713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4707 0.4472 2.2117 3.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6185 -92.2676 -85.8165 12.7693 -7.3214 1.4617

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