GENERAL INFO

Title: 000015025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 20 N 2 O 12 P 4
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: -2616.09850858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0339 2.1758 0.0099 2.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4680 -157.5339 -172.7477 0.0318 -1.7880 0.0463

JOB |

Energies

Energy Value Units
SCF Done: -2616.09864421 Eh
Zero-point correction 0.307632 Eh
Thermal correction to Energy 0.337891 Eh
Thermal correction to Enthalpy 0.338835 Eh
Thermal correction to Gibbs Free Energy 0.247942 Eh
Sum of electronic and zero-point Energies -2615.791012 Eh
Sum of electronic and thermal Energies -2615.760753 Eh
Sum of electronic and thermal Enthalpies -2615.759809 Eh
Sum of electronic and thermal Free Energies -2615.850702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0321 -2.1756 0.0025 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5343 -157.0582 -172.6770 -0.0141 -0.9057 -0.0115

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