GENERAL INFO

Title: 000194354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.729152320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1261 1.5322 0.3720 1.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2200 -57.4192 -69.5378 -2.7437 0.4638 -0.3330

JOB |

Energies

Energy Value Units
SCF Done: -573.729165309 Eh
Zero-point correction 0.234664 Eh
Thermal correction to Energy 0.247631 Eh
Thermal correction to Enthalpy 0.248575 Eh
Thermal correction to Gibbs Free Energy 0.197019 Eh
Sum of electronic and zero-point Energies -573.494501 Eh
Sum of electronic and thermal Energies -573.481535 Eh
Sum of electronic and thermal Enthalpies -573.480591 Eh
Sum of electronic and thermal Free Energies -573.532147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4391 1.4265 -0.4804 1.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5884 -57.2945 -69.5635 2.3142 0.1962 -0.0753

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