GENERAL INFO

Title: 000092084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 6 P 2
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: -1425.18759118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1891 3.4032 2.8020 4.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9835 -120.3224 -102.3407 0.7270 0.0893 -0.6323

JOB |

Energies

Energy Value Units
SCF Done: -1425.18763592 Eh
Zero-point correction 0.226688 Eh
Thermal correction to Energy 0.245200 Eh
Thermal correction to Enthalpy 0.246144 Eh
Thermal correction to Gibbs Free Energy 0.180665 Eh
Sum of electronic and zero-point Energies -1424.960947 Eh
Sum of electronic and thermal Energies -1424.942436 Eh
Sum of electronic and thermal Enthalpies -1424.941492 Eh
Sum of electronic and thermal Free Energies -1425.006971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4292 -3.3431 2.8481 4.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9405 -119.5400 -101.6929 -1.1151 -0.7007 0.4674

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