GENERAL INFO

Title: 000023918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -577.400576127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4040 2.1910 -1.7605 9.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2639 -72.2378 -71.5367 6.1597 -8.0356 3.4531

JOB |

Energies

Energy Value Units
SCF Done: -577.400608523 Eh
Zero-point correction 0.306704 Eh
Thermal correction to Energy 0.321616 Eh
Thermal correction to Enthalpy 0.322560 Eh
Thermal correction to Gibbs Free Energy 0.263702 Eh
Sum of electronic and zero-point Energies -577.093905 Eh
Sum of electronic and thermal Energies -577.078993 Eh
Sum of electronic and thermal Enthalpies -577.078049 Eh
Sum of electronic and thermal Free Energies -577.136906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9442 -2.6955 2.3405 8.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2849 -73.3680 -72.6458 4.8910 -0.1062 4.8057

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