GENERAL INFO

Title: 000001055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 1 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: -1158.32116615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 -0.1052 1.3144 1.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7578 -103.9453 -109.0613 -1.2388 -18.7077 5.3543

JOB |

Energies

Energy Value Units
SCF Done: -1158.32114484 Eh
Zero-point correction 0.203825 Eh
Thermal correction to Energy 0.221386 Eh
Thermal correction to Enthalpy 0.222330 Eh
Thermal correction to Gibbs Free Energy 0.158489 Eh
Sum of electronic and zero-point Energies -1158.117320 Eh
Sum of electronic and thermal Energies -1158.099759 Eh
Sum of electronic and thermal Enthalpies -1158.098814 Eh
Sum of electronic and thermal Free Energies -1158.162656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3067 -0.2395 -1.2864 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5684 -100.2757 -113.1257 8.5212 14.8877 4.9676

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