GENERAL INFO

Title: 000028801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -843.650724952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4095 0.3453 -2.4260 2.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0044 -113.9033 -109.6974 1.1005 -1.0885 -2.9243

JOB |

Energies

Energy Value Units
SCF Done: -843.650661362 Eh
Zero-point correction 0.346471 Eh
Thermal correction to Energy 0.366156 Eh
Thermal correction to Enthalpy 0.367100 Eh
Thermal correction to Gibbs Free Energy 0.295841 Eh
Sum of electronic and zero-point Energies -843.304190 Eh
Sum of electronic and thermal Energies -843.284505 Eh
Sum of electronic and thermal Enthalpies -843.283561 Eh
Sum of electronic and thermal Free Energies -843.354820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 2.3987 -0.4417 2.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1784 -108.4613 -115.2946 0.7069 1.0636 1.2617

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