GENERAL INFO

Title: 000184235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112818
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: -692.371223944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4353 1.3535 -2.9865 4.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1827 -98.5733 -98.9216 3.7262 -2.9368 -0.3913

JOB |

Energies

Energy Value Units
SCF Done: -692.371132668 Eh
Zero-point correction 0.327481 Eh
Thermal correction to Energy 0.345803 Eh
Thermal correction to Enthalpy 0.346747 Eh
Thermal correction to Gibbs Free Energy 0.279958 Eh
Sum of electronic and zero-point Energies -692.043652 Eh
Sum of electronic and thermal Energies -692.025330 Eh
Sum of electronic and thermal Enthalpies -692.024385 Eh
Sum of electronic and thermal Free Energies -692.091175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5587 2.6140 -3.0295 4.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8660 -103.5882 -99.2673 7.8936 -3.3672 1.2473

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