GENERAL INFO

Title: 000044691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 1 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: -524.093118916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1376 -0.9568 -1.6577 2.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2237 -76.8261 -76.0230 -3.3897 -2.5159 -4.0494

JOB |

Energies

Energy Value Units
SCF Done: -524.093104970 Eh
Zero-point correction 0.315392 Eh
Thermal correction to Energy 0.331229 Eh
Thermal correction to Enthalpy 0.332173 Eh
Thermal correction to Gibbs Free Energy 0.272563 Eh
Sum of electronic and zero-point Energies -523.777713 Eh
Sum of electronic and thermal Energies -523.761876 Eh
Sum of electronic and thermal Enthalpies -523.760932 Eh
Sum of electronic and thermal Free Energies -523.820542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1848 -0.8671 -1.6740 2.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4036 -76.4314 -76.4088 -3.3965 -2.7873 -4.0329

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