GENERAL INFO

Title: 000000600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8915
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: -1252.36028319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2709 -3.2447 -4.0616 6.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6336 -102.9340 -107.3980 -6.6050 -5.9790 0.2847

JOB |

Energies

Energy Value Units
SCF Done: -1252.36025802 Eh
Zero-point correction 0.189019 Eh
Thermal correction to Energy 0.206577 Eh
Thermal correction to Enthalpy 0.207521 Eh
Thermal correction to Gibbs Free Energy 0.142057 Eh
Sum of electronic and zero-point Energies -1252.171239 Eh
Sum of electronic and thermal Energies -1252.153681 Eh
Sum of electronic and thermal Enthalpies -1252.152737 Eh
Sum of electronic and thermal Free Energies -1252.218201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3624 3.9811 -3.2508 6.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6783 -102.9409 -107.2605 -6.7410 2.8935 0.8362

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