GENERAL INFO

Title: 000020324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 3
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: -724.977794943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0239 0.9852 -1.4342 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3554 -97.4664 -94.3666 0.3733 4.9121 -2.4146

JOB |

Energies

Energy Value Units
SCF Done: -724.977792012 Eh
Zero-point correction 0.254032 Eh
Thermal correction to Energy 0.269573 Eh
Thermal correction to Enthalpy 0.270517 Eh
Thermal correction to Gibbs Free Energy 0.211880 Eh
Sum of electronic and zero-point Energies -724.723760 Eh
Sum of electronic and thermal Energies -724.708219 Eh
Sum of electronic and thermal Enthalpies -724.707275 Eh
Sum of electronic and thermal Free Energies -724.765912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9784 0.9662 -1.4781 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4237 -97.8275 -94.2896 0.3258 4.5971 -2.4026

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