GENERAL INFO

Title: 000151446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 6
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: -818.956506656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3831 -4.2833 -4.0497 6.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9718 -100.0735 -90.6103 -0.9287 12.0255 -0.8597

JOB |

Energies

Energy Value Units
SCF Done: -818.956618633 Eh
Zero-point correction 0.239124 Eh
Thermal correction to Energy 0.255763 Eh
Thermal correction to Enthalpy 0.256707 Eh
Thermal correction to Gibbs Free Energy 0.194672 Eh
Sum of electronic and zero-point Energies -818.717495 Eh
Sum of electronic and thermal Energies -818.700856 Eh
Sum of electronic and thermal Enthalpies -818.699912 Eh
Sum of electronic and thermal Free Energies -818.761947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9192 -3.5732 -4.3757 6.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7657 -99.4645 -91.4782 -3.7660 11.4890 -2.9643

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