GENERAL INFO

Title: 000000046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 9 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: -1252.35670311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1893 1.6895 0.2618 2.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2812 -111.6143 -95.9134 -18.8399 6.0609 6.3021

JOB |

Energies

Energy Value Units
SCF Done: -1252.35668356 Eh
Zero-point correction 0.186288 Eh
Thermal correction to Energy 0.205376 Eh
Thermal correction to Enthalpy 0.206320 Eh
Thermal correction to Gibbs Free Energy 0.135616 Eh
Sum of electronic and zero-point Energies -1252.170395 Eh
Sum of electronic and thermal Energies -1252.151308 Eh
Sum of electronic and thermal Enthalpies -1252.150364 Eh
Sum of electronic and thermal Free Energies -1252.221068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1866 1.6357 0.5044 2.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3166 -113.0652 -94.4372 -18.8470 3.6833 3.6896

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