GENERAL INFO

Title: 000060163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -692.355274286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2424 -0.9635 1.4823 3.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8627 -82.6372 -96.7440 8.5840 2.6566 1.7821

JOB |

Energies

Energy Value Units
SCF Done: -692.355209556 Eh
Zero-point correction 0.328751 Eh
Thermal correction to Energy 0.347330 Eh
Thermal correction to Enthalpy 0.348274 Eh
Thermal correction to Gibbs Free Energy 0.279509 Eh
Sum of electronic and zero-point Energies -692.026459 Eh
Sum of electronic and thermal Energies -692.007880 Eh
Sum of electronic and thermal Enthalpies -692.006936 Eh
Sum of electronic and thermal Free Energies -692.075701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5664 0.2162 0.9364 3.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5425 -80.3111 -97.7188 5.0539 -2.8081 1.6684

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