GENERAL INFO

Title: 000108963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 2
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: -595.628642426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 0.6400 -0.7187 1.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9888 -79.2252 -77.2759 -1.7242 5.8200 -3.1512

JOB |

Energies

Energy Value Units
SCF Done: -595.628583241 Eh
Zero-point correction 0.256221 Eh
Thermal correction to Energy 0.269645 Eh
Thermal correction to Enthalpy 0.270589 Eh
Thermal correction to Gibbs Free Energy 0.215605 Eh
Sum of electronic and zero-point Energies -595.372362 Eh
Sum of electronic and thermal Energies -595.358938 Eh
Sum of electronic and thermal Enthalpies -595.357994 Eh
Sum of electronic and thermal Free Energies -595.412979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8376 -0.9001 -0.2651 1.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4176 -75.7073 -80.2285 -4.3428 -4.3184 2.6476

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