GENERAL INFO

Title: 000000476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -1103.28283684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6828 0.0899 -2.5055 2.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6796 -78.7564 -86.6212 -14.1002 -12.1274 -2.5928

JOB |

Energies

Energy Value Units
SCF Done: -1103.28285876 Eh
Zero-point correction 0.201033 Eh
Thermal correction to Energy 0.218734 Eh
Thermal correction to Enthalpy 0.219678 Eh
Thermal correction to Gibbs Free Energy 0.153331 Eh
Sum of electronic and zero-point Energies -1103.081825 Eh
Sum of electronic and thermal Energies -1103.064125 Eh
Sum of electronic and thermal Enthalpies -1103.063181 Eh
Sum of electronic and thermal Free Energies -1103.129528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8010 0.0683 2.4705 2.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2481 -78.8922 -88.0523 14.3658 11.8807 -3.6323

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