GENERAL INFO

Title: 000046589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.712154978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1940 -0.1882 0.6534 5.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7082 -85.8161 -91.4865 -5.0724 -1.0536 -3.2841

JOB |

Energies

Energy Value Units
SCF Done: -766.712186868 Eh
Zero-point correction 0.325838 Eh
Thermal correction to Energy 0.344447 Eh
Thermal correction to Enthalpy 0.345391 Eh
Thermal correction to Gibbs Free Energy 0.278573 Eh
Sum of electronic and zero-point Energies -766.386349 Eh
Sum of electronic and thermal Energies -766.367740 Eh
Sum of electronic and thermal Enthalpies -766.366796 Eh
Sum of electronic and thermal Free Energies -766.433614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8848 0.6422 1.5481 5.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0844 -85.2057 -90.8807 -0.8671 9.6157 -2.4497

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