GENERAL INFO

Title: 000175396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 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: -912.273404203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8662 0.9041 1.5358 1.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6363 -107.8569 -98.2732 -1.0266 0.8589 -7.2233

JOB |

Energies

Energy Value Units
SCF Done: -912.273459243 Eh
Zero-point correction 0.257916 Eh
Thermal correction to Energy 0.277639 Eh
Thermal correction to Enthalpy 0.278583 Eh
Thermal correction to Gibbs Free Energy 0.208204 Eh
Sum of electronic and zero-point Energies -912.015544 Eh
Sum of electronic and thermal Energies -911.995820 Eh
Sum of electronic and thermal Enthalpies -911.994876 Eh
Sum of electronic and thermal Free Energies -912.065255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0262 -0.7601 1.5152 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7626 -93.9936 -111.6954 -2.0356 1.3418 -1.3586

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