GENERAL INFO

Title: 000161874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -856.990888913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0205 1.5014 0.0126 3.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0011 -95.6702 -100.8680 7.3695 -1.8447 3.0801

JOB |

Energies

Energy Value Units
SCF Done: -856.990888602 Eh
Zero-point correction 0.244303 Eh
Thermal correction to Energy 0.261630 Eh
Thermal correction to Enthalpy 0.262575 Eh
Thermal correction to Gibbs Free Energy 0.198387 Eh
Sum of electronic and zero-point Energies -856.746585 Eh
Sum of electronic and thermal Energies -856.729258 Eh
Sum of electronic and thermal Enthalpies -856.728314 Eh
Sum of electronic and thermal Free Energies -856.792501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8019 -1.8523 0.3092 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6383 -95.0652 -99.3527 7.9924 0.8170 -3.7647

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