GENERAL INFO

Title: 000194673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -576.971987720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7779 -1.2695 -0.2697 1.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2784 -85.7396 -77.5469 -8.3788 -1.0640 -1.7330

JOB |

Energies

Energy Value Units
SCF Done: -576.971997796 Eh
Zero-point correction 0.292263 Eh
Thermal correction to Energy 0.305788 Eh
Thermal correction to Enthalpy 0.306732 Eh
Thermal correction to Gibbs Free Energy 0.253197 Eh
Sum of electronic and zero-point Energies -576.679735 Eh
Sum of electronic and thermal Energies -576.666210 Eh
Sum of electronic and thermal Enthalpies -576.665266 Eh
Sum of electronic and thermal Free Energies -576.718801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7680 1.2720 0.2861 1.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1633 -85.8159 -77.5672 8.3470 1.1422 -1.7565

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